6-pentadecan-3-ylcycloundecane-1-carboxylic acid

C27H52O2 — CID 71129172

IUPAC6-pentadecan-3-ylcycloundecane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CC)C1CCCCCC(C(=O)O)CCCC1
InChIInChI=1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-14-19-24(4-2)25-20-15-13-16-22-26(27(28)29)23-18-17-21-25/h24-26H,3-23H2,1-2H3,(H,28,29)
InChIKeyZSZCBLVBZRTRFI-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.17
Rot. Bonds14

About 6-pentadecan-3-ylcycloundecane-1-carboxylic acid

6-pentadecan-3-ylcycloundecane-1-carboxylic acid (PubChem CID 71129172) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 6-pentadecan-3-ylcycloundecane-1-carboxylic acid.

Molecular Properties

Compound Name6-pentadecan-3-ylcycloundecane-1-carboxylic acid
PubChem CID71129172
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name6-pentadecan-3-ylcycloundecane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CC)C1CCCCCC(C(=O)O)CCCC1
InChIInChI=1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-14-19-24(4-2)25-20-15-13-16-22-26(27(28)29)23-18-17-21-25/h24-26H,3-23H2,1-2H3,(H,28,29)
InChIKeyZSZCBLVBZRTRFI-UHFFFAOYSA-N
XLogP9.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 19893531
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1,2-dicyclohexylhexadecan-1-one
CID 142760088
2-cyclohexyldecanoic acid
CID 19004831
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
2-cyclopentyltridecanoic acid
CID 22665117
1-chlorododecan-2-ylcyclopentane
CID 112570395
2-cyclopentyloctan-1-amine
CID 112569591
1-bromodecan-2-ylcyclopentane
CID 112570528
4-cyclopropylheptadecanoic acid
CID 68637833
6-cyclohexyldecyl carbamate
CID 70556984

Frequently Asked Questions

What is the IUPAC name of 6-pentadecan-3-ylcycloundecane-1-carboxylic acid?
The IUPAC name of 6-pentadecan-3-ylcycloundecane-1-carboxylic acid (CID 71129172) is 6-pentadecan-3-ylcycloundecane-1-carboxylic acid.
What is the SMILES notation for 6-pentadecan-3-ylcycloundecane-1-carboxylic acid?
The canonical SMILES for 6-pentadecan-3-ylcycloundecane-1-carboxylic acid is CCCCCCCCCCCCC(CC)C1CCCCCC(C(=O)O)CCCC1.
What is the InChIKey of 6-pentadecan-3-ylcycloundecane-1-carboxylic acid?
The InChIKey is ZSZCBLVBZRTRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-14-19-24(4-2)25-20-15-13-16-22-26(27(28)29)23-18-17-21-25/h24-26H,3-23H2,1-2H3,(H,28,29).
What are the key properties of 6-pentadecan-3-ylcycloundecane-1-carboxylic acid?
6-pentadecan-3-ylcycloundecane-1-carboxylic acid has a molecular weight of 408.71 g/mol, XLogP of 9.17, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentadecan-3-ylcycloundecane-1-carboxylic acid is sourced from PubChem (CID 71129172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).