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

C49H82O3S2 — CID 167032311

IUPAC6-[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
SMILESCC(C)=CCCC1=CCC(C(=O)OCCCCCCSCCCCCCCCSCCCCCCOC(=C2CC2)C2CC=C(CCC=C(C)C)CC2)CC1
InChIInChI=1S/C49H82O3S2/c1-41(2)21-19-23-43-25-29-45(30-26-43)48(46-33-34-46)51-35-13-7-11-17-39-53-37-15-9-5-6-10-16-38-54-40-18-12-8-14-36-52-49(50)47-31-27-44(28-32-47)24-20-22-42(3)4/h21-22,25,27,45,47H,5-20,23-24,26,28-40H2,1-4H3
InChIKeyIDQXEWYJILPWKK-UHFFFAOYSA-N
MW783.33 g/mol
LogP15.47
Rot. Bonds32

About 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

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 (PubChem CID 167032311) has the molecular formula C49H82O3S2 and a molecular weight of 783.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID167032311
Molecular FormulaC49H82O3S2
Molecular Weight783.33 g/mol
Exact Mass782.57
IUPAC Name6-[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
SMILESCC(C)=CCCC1=CCC(C(=O)OCCCCCCSCCCCCCCCSCCCCCCOC(=C2CC2)C2CC=C(CCC=C(C)C)CC2)CC1
InChIInChI=1S/C49H82O3S2/c1-41(2)21-19-23-43-25-29-45(30-26-43)48(46-33-34-46)51-35-13-7-11-17-39-53-37-15-9-5-6-10-16-38-54-40-18-12-8-14-36-52-49(50)47-31-27-44(28-32-47)24-20-22-42(3)4/h21-22,25,27,45,47H,5-20,23-24,26,28-40H2,1-4H3
InChIKeyIDQXEWYJILPWKK-UHFFFAOYSA-N
XLogP15.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.33
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503
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
[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 15745082
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
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
[1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethylideneamino]urea
CID 2840433
[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 22085471
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
CID 14066859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCCC1=CCC(C(=O)OCCCCCCSCCCCCCCCSCCCCCCOC(=C2CC2)C2CC=C(CCC=C(C)C)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is IDQXEWYJILPWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82O3S2/c1-41(2)21-19-23-43-25-29-45(30-26-43)48(46-33-34-46)51-35-13-7-11-17-39-53-37-15-9-5-6-10-16-38-54-40-18-12-8-14-36-52-49(50)47-31-27-44(28-32-47)24-20-22-42(3)4/h21-22,25,27,45,47H,5-20,23-24,26,28-40H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 783.33 g/mol, XLogP of 15.47, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167032311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).