6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid

C29H52O4 — CID 69472499

IUPAC6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-33-29(32)27-24-21-20-23-26(27)28(30)31/h20-21,26-27H,2-19,22-25H2,1H3,(H,30,31)
InChIKeySVVQJBSLMLCDQK-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.63
Rot. Bonds22

About 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid

6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 69472499) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID69472499
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-33-29(32)27-24-21-20-23-26(27)28(30)31/h20-21,26-27H,2-19,22-25H2,1H3,(H,30,31)
InChIKeySVVQJBSLMLCDQK-UHFFFAOYSA-N
XLogP8.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559

Frequently Asked Questions

What is the IUPAC name of 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 69472499) is 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is SVVQJBSLMLCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-33-29(32)27-24-21-20-23-26(27)28(30)31/h20-21,26-27H,2-19,22-25H2,1H3,(H,30,31).
What are the key properties of 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 464.73 g/mol, XLogP of 8.63, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69472499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).