6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid

C16H26O4 — CID 69471913

IUPAC6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,13-14H,2-6,9-12H2,1H3,(H,17,18)
InChIKeyKVHAWBDSDVMJNR-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds9

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

6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 69471913) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID69471913
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,13-14H,2-6,9-12H2,1H3,(H,17,18)
InChIKeyKVHAWBDSDVMJNR-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.56
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-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
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-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 69471913) is 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCCCCCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KVHAWBDSDVMJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,13-14H,2-6,9-12H2,1H3,(H,17,18).
What are the key properties of 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69471913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).