2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid

C25H46O4 — CID 69473831

IUPAC2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C25H46O4/c1-3-5-7-8-9-10-11-12-13-14-18-21(17-6-4-2)29-25(28)23-20-16-15-19-22(23)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27)
InChIKeyAQWIKWILXONKPM-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.29
Rot. Bonds17

About 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid

2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 69473831) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID69473831
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C25H46O4/c1-3-5-7-8-9-10-11-12-13-14-18-21(17-6-4-2)29-25(28)23-20-16-15-19-22(23)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27)
InChIKeyAQWIKWILXONKPM-UHFFFAOYSA-N
XLogP7.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
2-(3-methylundecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69477008
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945

Frequently Asked Questions

What is the IUPAC name of 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (CID 69473831) is 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCCCC(CCCC)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is AQWIKWILXONKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-8-9-10-11-12-13-14-18-21(17-6-4-2)29-25(28)23-20-16-15-19-22(23)24(26)27/h21-23H,3-20H2,1-2H3,(H,26,27).
What are the key properties of 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 410.64 g/mol, XLogP of 7.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69473831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).