(E)-3-(4-butylcyclohexyl)prop-2-enoic acid

C13H22O2 — CID 156501265

IUPAC(E)-3-(4-butylcyclohexyl)prop-2-enoic acid
SMILESCCCCC1CCC(/C=C/C(=O)O)CC1
InChIInChI=1S/C13H22O2/c1-2-3-4-11-5-7-12(8-6-11)9-10-13(14)15/h9-12H,2-8H2,1H3,(H,14,15)/b10-9+
InChIKeyGKVFWVIRNSPJAG-MDZDMXLPSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds5

About (E)-3-(4-butylcyclohexyl)prop-2-enoic acid

(E)-3-(4-butylcyclohexyl)prop-2-enoic acid (PubChem CID 156501265) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-3-(4-butylcyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-butylcyclohexyl)prop-2-enoic acid
PubChem CID156501265
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-3-(4-butylcyclohexyl)prop-2-enoic acid
SMILESCCCCC1CCC(/C=C/C(=O)O)CC1
InChIInChI=1S/C13H22O2/c1-2-3-4-11-5-7-12(8-6-11)9-10-13(14)15/h9-12H,2-8H2,1H3,(H,14,15)/b10-9+
InChIKeyGKVFWVIRNSPJAG-MDZDMXLPSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-pentylcyclohexyl)prop-2-enoic acid
CID 54567282
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate
CID 67864368
(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565502
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
6-[4-(4-heptylcyclohexyl)cyclohexyl]hexa-2,4-dienoic acid
CID 54470723
4-[4-[(1E,3E,5S)-5-hydroxydeca-1,3-dienyl]cyclohexyl]butanoic acid
CID 163099177
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
2-(4-butylcyclohexyl)ethanol
CID 15085164
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate
CID 139659711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butylcyclohexyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-butylcyclohexyl)prop-2-enoic acid (CID 156501265) is (E)-3-(4-butylcyclohexyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-butylcyclohexyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-butylcyclohexyl)prop-2-enoic acid is CCCCC1CCC(/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-(4-butylcyclohexyl)prop-2-enoic acid?
The InChIKey is GKVFWVIRNSPJAG-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-11-5-7-12(8-6-11)9-10-13(14)15/h9-12H,2-8H2,1H3,(H,14,15)/b10-9+.
What are the key properties of (E)-3-(4-butylcyclohexyl)prop-2-enoic acid?
(E)-3-(4-butylcyclohexyl)prop-2-enoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butylcyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 156501265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).