3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid

C13H22O3 — CID 114988337

IUPAC3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid
SMILESCCC(CC(=O)O)OCC1CC=CCC1C
InChIInChI=1S/C13H22O3/c1-3-12(8-13(14)15)16-9-11-7-5-4-6-10(11)2/h4-5,10-12H,3,6-9H2,1-2H3,(H,14,15)
InChIKeySUIUDXUDDDNXTA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.86
Rot. Bonds6

About 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid

3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid (PubChem CID 114988337) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid.

Molecular Properties

Compound Name3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid
PubChem CID114988337
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid
SMILESCCC(CC(=O)O)OCC1CC=CCC1C
InChIInChI=1S/C13H22O3/c1-3-12(8-13(14)15)16-9-11-7-5-4-6-10(11)2/h4-5,10-12H,3,6-9H2,1-2H3,(H,14,15)
InChIKeySUIUDXUDDDNXTA-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.86
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 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid?
The IUPAC name of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid (CID 114988337) is 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid.
What is the SMILES notation for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid?
The canonical SMILES for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid is CCC(CC(=O)O)OCC1CC=CCC1C.
What is the InChIKey of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid?
The InChIKey is SUIUDXUDDDNXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-12(8-13(14)15)16-9-11-7-5-4-6-10(11)2/h4-5,10-12H,3,6-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid?
3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]pentanoic acid is sourced from PubChem (CID 114988337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).