4-butyl-1,3-dimethylcyclohexene;methanol

C13H26O — CID 20561551

IUPAC4-butyl-1,3-dimethylcyclohexene;methanol
SMILESCCCCC1CCC(C)=CC1C.CO
InChIInChI=1S/C12H22.CH4O/c1-4-5-6-12-8-7-10(2)9-11(12)3;1-2/h9,11-12H,4-8H2,1-3H3;2H,1H3
InChIKeySLKWGBGWVFHCMU-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.78
Rot. Bonds3

About 4-butyl-1,3-dimethylcyclohexene;methanol

4-butyl-1,3-dimethylcyclohexene;methanol (PubChem CID 20561551) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 4-butyl-1,3-dimethylcyclohexene;methanol.

Molecular Properties

Compound Name4-butyl-1,3-dimethylcyclohexene;methanol
PubChem CID20561551
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name4-butyl-1,3-dimethylcyclohexene;methanol
SMILESCCCCC1CCC(C)=CC1C.CO
InChIInChI=1S/C12H22.CH4O/c1-4-5-6-12-8-7-10(2)9-11(12)3;1-2/h9,11-12H,4-8H2,1-3H3;2H,1H3
InChIKeySLKWGBGWVFHCMU-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene
CID 155733691
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
1,3-dimethyl-4-(2-methylpropyl)cyclohexene
CID 23463248
2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde
CID 150569114
2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
CID 158576912
CID 135077004
CID 135077004
trans-(2S,3R)-3-butyl-2-methylcyclopentan-1-one
CID 124509063
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
trans-(1R,2S)-1-butyl-2-methylcyclopropane
CID 102002542
cis-(1S,2S)-1-butyl-2-methylcyclopropane
CID 15579941
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
cis-(1R,2R)-2-butylcyclopropan-1-ol
CID 14453673

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,3-dimethylcyclohexene;methanol?
The IUPAC name of 4-butyl-1,3-dimethylcyclohexene;methanol (CID 20561551) is 4-butyl-1,3-dimethylcyclohexene;methanol.
What is the SMILES notation for 4-butyl-1,3-dimethylcyclohexene;methanol?
The canonical SMILES for 4-butyl-1,3-dimethylcyclohexene;methanol is CCCCC1CCC(C)=CC1C.CO.
What is the InChIKey of 4-butyl-1,3-dimethylcyclohexene;methanol?
The InChIKey is SLKWGBGWVFHCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.CH4O/c1-4-5-6-12-8-7-10(2)9-11(12)3;1-2/h9,11-12H,4-8H2,1-3H3;2H,1H3.
What are the key properties of 4-butyl-1,3-dimethylcyclohexene;methanol?
4-butyl-1,3-dimethylcyclohexene;methanol has a molecular weight of 198.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,3-dimethylcyclohexene;methanol is sourced from PubChem (CID 20561551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).