2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid

C13H22O3 — CID 114988327

IUPAC2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid
SMILESCCC(C)(OCC1CC=CCC1C)C(=O)O
InChIInChI=1S/C13H22O3/c1-4-13(3,12(14)15)16-9-11-8-6-5-7-10(11)2/h5-6,10-11H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyDJYFYJVGKKGSSX-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.86
Rot. Bonds5

About 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid

2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid (PubChem CID 114988327) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid
PubChem CID114988327
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid
SMILESCCC(C)(OCC1CC=CCC1C)C(=O)O
InChIInChI=1S/C13H22O3/c1-4-13(3,12(14)15)16-9-11-8-6-5-7-10(11)2/h5-6,10-11H,4,7-9H2,1-3H3,(H,14,15)
InChIKeyDJYFYJVGKKGSSX-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetic acid
CID 43128760
1-[(6-methylcyclohex-3-en-1-yl)methoxy]pentan-2-one
CID 62044489
(5R)-4-ethyl-5-methylcyclohexene
CID 154516565
1-(4-ethylphenyl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
CID 62028926
ethyl 2-methyl-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propanoate
CID 115002709
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
2-[(6-methylcyclohex-3-en-1-yl)methoxy]-1-(4-methylphenyl)ethanone
CID 62030802
ethyl 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-oxobutanoate
CID 63893049
3-[[(1R,6S)-6-methylcyclohex-3-en-1-yl]methoxymethyl]benzoic acid
CID 29005819
2-heptoxy-2-methylbutanoic acid
CID 19807820
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-(1-hydroxycyclopropanecarbonyl)oxy-2-methylbutanoic acid
CID 57141770

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid?
The IUPAC name of 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid (CID 114988327) is 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid?
The canonical SMILES for 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid is CCC(C)(OCC1CC=CCC1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid?
The InChIKey is DJYFYJVGKKGSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-13(3,12(14)15)16-9-11-8-6-5-7-10(11)2/h5-6,10-11H,4,7-9H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid?
2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butanoic acid is sourced from PubChem (CID 114988327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).