2-butoxycarbonylcyclohexene-1-carboxylic acid

C12H18O4 — CID 19980674

IUPAC2-butoxycarbonylcyclohexene-1-carboxylic acid
SMILESCCCCOC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C12H18O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyXLQIXGWFIUCYNB-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.28
Rot. Bonds5

About 2-butoxycarbonylcyclohexene-1-carboxylic acid

2-butoxycarbonylcyclohexene-1-carboxylic acid (PubChem CID 19980674) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-butoxycarbonylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-butoxycarbonylcyclohexene-1-carboxylic acid
PubChem CID19980674
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-butoxycarbonylcyclohexene-1-carboxylic acid
SMILESCCCCOC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C12H18O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyXLQIXGWFIUCYNB-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-butoxycarbonylcyclohexene-1-carboxylic acid (CID 19980674) is 2-butoxycarbonylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-butoxycarbonylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-butoxycarbonylcyclohexene-1-carboxylic acid is CCCCOC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-butoxycarbonylcyclohexene-1-carboxylic acid?
The InChIKey is XLQIXGWFIUCYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h2-8H2,1H3,(H,13,14).
What are the key properties of 2-butoxycarbonylcyclohexene-1-carboxylic acid?
2-butoxycarbonylcyclohexene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 19980674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).