5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate

C24H42O3 — CID 159099614

IUPAC5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate
SMILESCCCCC1CC(C)=CC(O)C1.CCCCC1CC(C)=CC(OC(C)=O)C1
InChIInChI=1S/C13H22O2.C11H20O/c1-4-5-6-12-7-10(2)8-13(9-12)15-11(3)14;1-3-4-5-10-6-9(2)7-11(12)8-10/h8,12-13H,4-7,9H2,1-3H3;7,10-12H,3-6,8H2,1-2H3
InChIKeyKDCODJKXPFYJCF-UHFFFAOYSA-N
MW378.60 g/mol
LogP6.36
Rot. Bonds7

About 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate

5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate (PubChem CID 159099614) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate
PubChem CID159099614
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate
SMILESCCCCC1CC(C)=CC(O)C1.CCCCC1CC(C)=CC(OC(C)=O)C1
InChIInChI=1S/C13H22O2.C11H20O/c1-4-5-6-12-7-10(2)8-13(9-12)15-11(3)14;1-3-4-5-10-6-9(2)7-11(12)8-10/h8,12-13H,4-7,9H2,1-3H3;7,10-12H,3-6,8H2,1-2H3
InChIKeyKDCODJKXPFYJCF-UHFFFAOYSA-N
XLogP6.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate with MolForge

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Launch Full Analysis

Related Compounds

bis(5-butyl-3-methylcyclohex-2-en-1-one);5-ethyl-3-methylcyclohex-2-en-1-ol;5-ethyl-3-methylcyclohex-2-en-1-one;(5-ethyl-3-methylcyclohex-2-en-1-yl) acetate;5-hexyl-3-methylcyclohex-2-en-1-one;3-methyl-5-(2-methylpropyl)cyclohex-2-en-1-one;3-methyl-5-pentylcyclohex-2-en-1-one;3-methyl-5-propylcyclohex-2-en-1-one
CID 159177026
5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde
CID 174746756
methyl 5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
CID 71348965
methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
CID 11770157
5-heptyl-3-methylcyclohex-2-en-1-ol;5-[(Z)-hex-3-enyl]-3-methylcyclohex-2-en-1-one;3-methyl-5-(2-methylpropyl)cyclohex-2-en-1-ol;3-methyl-5-pentylcyclohex-2-en-1-ol;3-methyl-5-propylcyclohex-2-en-1-ol;3-methyl-5-propylcyclohex-2-en-1-one
CID 161490680
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
CID 10420794
[(4R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 67767382
[(1R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 90185782
(5-methyl-2,3-dihydrofuran-3-yl) acetate
CID 57066065
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate
CID 18640217
(1R,5S)-3,5-dimethylcyclohex-2-en-1-ol
CID 129404741

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate?
The IUPAC name of 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate (CID 159099614) is 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate is CCCCC1CC(C)=CC(O)C1.CCCCC1CC(C)=CC(OC(C)=O)C1.
What is the InChIKey of 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate?
The InChIKey is KDCODJKXPFYJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C11H20O/c1-4-5-6-12-7-10(2)8-13(9-12)15-11(3)14;1-3-4-5-10-6-9(2)7-11(12)8-10/h8,12-13H,4-7,9H2,1-3H3;7,10-12H,3-6,8H2,1-2H3.
What are the key properties of 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate?
5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate has a molecular weight of 378.60 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methylcyclohex-2-en-1-ol;(5-butyl-3-methylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 159099614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).