[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate

C54H96O2 — CID 123192520

IUPAC[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate
SMILESCCCCCC1CC(CC2CC2CC2CC2CCCCCC(CCCCCC2CC2CC2CC2CC2CC2CCCCC)OC(=O)CCCCCC(C)CC)C1
InChIInChI=1S/C54H96O2/c1-5-8-13-22-41-29-42(30-41)31-46-35-50(46)36-47-33-44(47)24-16-11-18-26-53(56-54(55)28-20-10-15-21-40(4)7-3)27-19-12-17-25-45-34-49(45)38-52-39-51(52)37-48-32-43(48)23-14-9-6-2/h40-53H,5-39H2,1-4H3
InChIKeyZALRLCQGSXYURU-UHFFFAOYSA-N
MW777.36 g/mol
LogP16.72
Rot. Bonds36

About [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate

[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate (PubChem CID 123192520) has the molecular formula C54H96O2 and a molecular weight of 777.36 g/mol. Its IUPAC name is [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate.

Molecular Properties

Compound Name[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate
PubChem CID123192520
Molecular FormulaC54H96O2
Molecular Weight777.36 g/mol
Exact Mass776.74
IUPAC Name[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate
SMILESCCCCCC1CC(CC2CC2CC2CC2CCCCCC(CCCCCC2CC2CC2CC2CC2CC2CCCCC)OC(=O)CCCCCC(C)CC)C1
InChIInChI=1S/C54H96O2/c1-5-8-13-22-41-29-42(30-41)31-46-35-50(46)36-47-33-44(47)24-16-11-18-26-53(56-54(55)28-20-10-15-21-40(4)7-3)27-19-12-17-25-45-34-49(45)38-52-39-51(52)37-48-32-43(48)23-14-9-6-2/h40-53H,5-39H2,1-4H3
InChIKeyZALRLCQGSXYURU-UHFFFAOYSA-N
XLogP16.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.36
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate with MolForge

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Related Compounds

1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
1,17-bis[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,11-bis[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl 4-(dimethylamino)butanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 6-(dimethylamino)hexanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 5-(dimethylamino)pentanoate
CID 158810938
[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate
CID 123671578
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
CID 170227426
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate
CID 131812677

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate?
The IUPAC name of [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate (CID 123192520) is [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate.
What is the SMILES notation for [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate?
The canonical SMILES for [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate is CCCCCC1CC(CC2CC2CC2CC2CCCCCC(CCCCCC2CC2CC2CC2CC2CC2CCCCC)OC(=O)CCCCCC(C)CC)C1.
What is the InChIKey of [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate?
The InChIKey is ZALRLCQGSXYURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H96O2/c1-5-8-13-22-41-29-42(30-41)31-46-35-50(46)36-47-33-44(47)24-16-11-18-26-53(56-54(55)28-20-10-15-21-40(4)7-3)27-19-12-17-25-45-34-49(45)38-52-39-51(52)37-48-32-43(48)23-14-9-6-2/h40-53H,5-39H2,1-4H3.
What are the key properties of [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate?
[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate has a molecular weight of 777.36 g/mol, XLogP of 16.72, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate is sourced from PubChem (CID 123192520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).