(5,6-dibenzylcyclopentadecyl) propanoate

C32H46O2 — CID 175150185

IUPAC(5,6-dibenzylcyclopentadecyl) propanoate
SMILESCCC(=O)OC1CCCCCCCCCC(Cc2ccccc2)C(Cc2ccccc2)CCC1
InChIInChI=1S/C32H46O2/c1-2-32(33)34-31-23-15-7-5-3-4-6-14-21-29(25-27-17-10-8-11-18-27)30(22-16-24-31)26-28-19-12-9-13-20-28/h8-13,17-20,29-31H,2-7,14-16,21-26H2,1H3
InChIKeyAHCPUMHRJSWBAD-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.72
Rot. Bonds6

About (5,6-dibenzylcyclopentadecyl) propanoate

(5,6-dibenzylcyclopentadecyl) propanoate (PubChem CID 175150185) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (5,6-dibenzylcyclopentadecyl) propanoate.

Molecular Properties

Compound Name(5,6-dibenzylcyclopentadecyl) propanoate
PubChem CID175150185
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name(5,6-dibenzylcyclopentadecyl) propanoate
SMILESCCC(=O)OC1CCCCCCCCCC(Cc2ccccc2)C(Cc2ccccc2)CCC1
InChIInChI=1S/C32H46O2/c1-2-32(33)34-31-23-15-7-5-3-4-6-14-21-29(25-27-17-10-8-11-18-27)30(22-16-24-31)26-28-19-12-9-13-20-28/h8-13,17-20,29-31H,2-7,14-16,21-26H2,1H3
InChIKeyAHCPUMHRJSWBAD-UHFFFAOYSA-N
XLogP8.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
acetamide;cyclopentyl propanoate
CID 143322096
cyclododecyl 4-phenylbutanoate
CID 23159480
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
cyclopropyl 2-phenylacetate
CID 135066962
cyclodecyl (3R)-3-benzyl-4-oxo-4-(propylamino)butanoate
CID 146630995
cyclohexyl benzylsulfanylformate
CID 14740472
cycloheptyl 2-anilinoacetate
CID 61303915
[1-methyl-2-(2-phenylethyl)diazinan-4-yl] propanoate
CID 15644102
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
CID 75982869
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382

Frequently Asked Questions

What is the IUPAC name of (5,6-dibenzylcyclopentadecyl) propanoate?
The IUPAC name of (5,6-dibenzylcyclopentadecyl) propanoate (CID 175150185) is (5,6-dibenzylcyclopentadecyl) propanoate.
What is the SMILES notation for (5,6-dibenzylcyclopentadecyl) propanoate?
The canonical SMILES for (5,6-dibenzylcyclopentadecyl) propanoate is CCC(=O)OC1CCCCCCCCCC(Cc2ccccc2)C(Cc2ccccc2)CCC1.
What is the InChIKey of (5,6-dibenzylcyclopentadecyl) propanoate?
The InChIKey is AHCPUMHRJSWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-2-32(33)34-31-23-15-7-5-3-4-6-14-21-29(25-27-17-10-8-11-18-27)30(22-16-24-31)26-28-19-12-9-13-20-28/h8-13,17-20,29-31H,2-7,14-16,21-26H2,1H3.
What are the key properties of (5,6-dibenzylcyclopentadecyl) propanoate?
(5,6-dibenzylcyclopentadecyl) propanoate has a molecular weight of 462.72 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dibenzylcyclopentadecyl) propanoate is sourced from PubChem (CID 175150185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).