2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid

C13H20O3 — CID 20549585

IUPAC2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1(C)CCCC=C1OC
InChIInChI=1S/C13H20O3/c1-4-7-10(12(14)15)13(2)9-6-5-8-11(13)16-3/h4,8,10H,1,5-7,9H2,2-3H3,(H,14,15)
InChIKeyZBIBOOYJCFLNEC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.98
Rot. Bonds5

About 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid

2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid (PubChem CID 20549585) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid
PubChem CID20549585
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)C1(C)CCCC=C1OC
InChIInChI=1S/C13H20O3/c1-4-7-10(12(14)15)13(2)9-6-5-8-11(13)16-3/h4,8,10H,1,5-7,9H2,2-3H3,(H,14,15)
InChIKeyZBIBOOYJCFLNEC-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyloxolan-2-yl)pent-4-enoic acid
CID 70658478
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid
CID 134101653
methyl 2-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylcyclohept-2-ene-1-carboxylate
CID 11324801
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid
CID 88682902
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
(1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one
CID 11222107
2-[1,1-di(cyclopenten-1-yl)ethyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 70479524
2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
CID 116811614
2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid?
The IUPAC name of 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid (CID 20549585) is 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid?
The canonical SMILES for 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid is C=CCC(C(=O)O)C1(C)CCCC=C1OC.
What is the InChIKey of 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid?
The InChIKey is ZBIBOOYJCFLNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-7-10(12(14)15)13(2)9-6-5-8-11(13)16-3/h4,8,10H,1,5-7,9H2,2-3H3,(H,14,15).
What are the key properties of 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid?
2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-1-methylcyclohex-2-en-1-yl)pent-4-enoic acid is sourced from PubChem (CID 20549585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).