2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid

C16H26O4 — CID 19982350

IUPAC2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1C=CCCC1C(=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/h8,11,13-14H,2-7,9-10,12H2,1H3,(H,17,18)
InChIKeyJDSLOBMXYHVOHX-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds9

About 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid

2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 19982350) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID19982350
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1C=CCCC1C(=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/h8,11,13-14H,2-7,9-10,12H2,1H3,(H,17,18)
InChIKeyJDSLOBMXYHVOHX-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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Frequently Asked Questions

What is the IUPAC name of 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 19982350) is 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCCCCCCOC(=O)C1C=CCCC1C(=O)O.
What is the InChIKey of 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is JDSLOBMXYHVOHX-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/h8,11,13-14H,2-7,9-10,12H2,1H3,(H,17,18).
What are the key properties of 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid?
2-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 2-octoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 19982350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).