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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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).