2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

C79H123N3O16 — CID 169000882

IUPAC2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)=CCCC1=CCC(C(=O)OCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CC1
InChIInChI=1S/C79H123N3O16/c1-60(2)16-10-20-64-24-32-68(33-25-64)76(87)95-56-52-91-72(83)40-48-81(49-41-73(84)92-53-57-96-77(88)69-34-26-65(27-35-69)21-11-17-61(3)4)46-14-44-80(9)45-15-47-82(50-42-74(85)93-54-58-97-78(89)70-36-28-66(29-37-70)22-12-18-62(5)6)51-43-75(86)94-55-59-98-79(90)71-38-30-67(31-39-71)23-13-19-63(7)8/h16-19,24,26,28,30,68-71H,10-15,20-23,25,27,29,31-59H2,1-9H3
InChIKeyOVNMDSPRTYEIHV-UHFFFAOYSA-N
MW1370.86 g/mol
LogP14.10
Rot. Bonds48

About 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate

2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (PubChem CID 169000882) has the molecular formula C79H123N3O16 and a molecular weight of 1370.86 g/mol. Its IUPAC name is 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
PubChem CID169000882
Molecular FormulaC79H123N3O16
Molecular Weight1370.86 g/mol
Exact Mass1369.89
IUPAC Name2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)=CCCC1=CCC(C(=O)OCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CC1
InChIInChI=1S/C79H123N3O16/c1-60(2)16-10-20-64-24-32-68(33-25-64)76(87)95-56-52-91-72(83)40-48-81(49-41-73(84)92-53-57-96-77(88)69-34-26-65(27-35-69)21-11-17-61(3)4)46-14-44-80(9)45-15-47-82(50-42-74(85)93-54-58-97-78(89)70-36-28-66(29-37-70)22-12-18-62(5)6)51-43-75(86)94-55-59-98-79(90)71-38-30-67(31-39-71)23-13-19-63(7)8/h16-19,24,26,28,30,68-71H,10-15,20-23,25,27,29,31-59H2,1-9H3
InChIKeyOVNMDSPRTYEIHV-UHFFFAOYSA-N
XLogP14.10
TPSA220.12 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.86
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 170059840
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503
6-[8-[6-[cyclopropylidene-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]hexylsulfanyl]octylsulfanyl]hexyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 167032311
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 15745082
[1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethylideneamino]urea
CID 2840433
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
CID 170059807

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate (CID 169000882) is 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is CC(C)=CCCC1=CCC(C(=O)OCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CCC(=O)OCCOC(=O)C2CC=C(CCC=C(C)C)CC2)CC1.
What is the InChIKey of 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is OVNMDSPRTYEIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H123N3O16/c1-60(2)16-10-20-64-24-32-68(33-25-64)76(87)95-56-52-91-72(83)40-48-81(49-41-73(84)92-53-57-96-77(88)69-34-26-65(27-35-69)21-11-17-61(3)4)46-14-44-80(9)45-15-47-82(50-42-74(85)93-54-58-97-78(89)70-36-28-66(29-37-70)22-12-18-62(5)6)51-43-75(86)94-55-59-98-79(90)71-38-30-67(31-39-71)23-13-19-63(7)8/h16-19,24,26,28,30,68-71H,10-15,20-23,25,27,29,31-59H2,1-9H3.
What are the key properties of 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate?
2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 1370.86 g/mol, XLogP of 14.10, 48 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 169000882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).