2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid

C16H24O4 — CID 177009051

IUPAC2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
SMILESC=C(C1CCCCC1C(=O)O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H24O4/c1-10(11-6-2-4-8-13(11)15(17)18)12-7-3-5-9-14(12)16(19)20/h11-14H,1-9H2,(H,17,18)(H,19,20)
InChIKeyMUBWYGQLUPGXHN-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid

2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid (PubChem CID 177009051) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
PubChem CID177009051
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
SMILESC=C(C1CCCCC1C(=O)O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H24O4/c1-10(11-6-2-4-8-13(11)15(17)18)12-7-3-5-9-14(12)16(19)20/h11-14H,1-9H2,(H,17,18)(H,19,20)
InChIKeyMUBWYGQLUPGXHN-UHFFFAOYSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1R,2S)-2-aminocyclohexane-1-carboxylic acid;hydrobromide
CID 24751167
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
CID 118009031
2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
CID 150374950
2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid
CID 101414084

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid (CID 177009051) is 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid is C=C(C1CCCCC1C(=O)O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid?
The InChIKey is MUBWYGQLUPGXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(11-6-2-4-8-13(11)15(17)18)12-7-3-5-9-14(12)16(19)20/h11-14H,1-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid?
2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177009051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).