3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol

C15H28O3 — CID 53471029

IUPAC3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)C1CCC(C)CC1O.CC(C)CC(=O)O
InChIInChI=1S/C10H18O.C5H10O2/c1-7(2)9-5-4-8(3)6-10(9)11;1-4(2)3-5(6)7/h8-11H,1,4-6H2,2-3H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyLTSXJBRPXPIBRU-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.48
Rot. Bonds3

About 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol

3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol (PubChem CID 53471029) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
PubChem CID53471029
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)C1CCC(C)CC1O.CC(C)CC(=O)O
InChIInChI=1S/C10H18O.C5H10O2/c1-7(2)9-5-4-8(3)6-10(9)11;1-4(2)3-5(6)7/h8-11H,1,4-6H2,2-3H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyLTSXJBRPXPIBRU-UHFFFAOYSA-N
XLogP3.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;cis-(1S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;cis-(2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;(1R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;(2R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(1R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 161332933
trans-(2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 130904144
trans-(1S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 10909792
2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)acetic acid
CID 54375426
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
CID 59752307
2-but-1-en-2-yl-5-methylcyclohexan-1-ol
CID 85263712
hept-2-ene;methanol;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 70304538
3-methylbutanoic acid
CID 20849036
(1S,2S,5R)-2-(3-hydroxyprop-1-en-2-yl)-5-methylcyclohexan-1-ol
CID 11446580
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
dodecanoic acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 122703177

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol?
The IUPAC name of 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol (CID 53471029) is 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol.
What is the SMILES notation for 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol?
The canonical SMILES for 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol is C=C(C)C1CCC(C)CC1O.CC(C)CC(=O)O.
What is the InChIKey of 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol?
The InChIKey is LTSXJBRPXPIBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C5H10O2/c1-7(2)9-5-4-8(3)6-10(9)11;1-4(2)3-5(6)7/h8-11H,1,4-6H2,2-3H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol?
3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol has a molecular weight of 256.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoic acid;5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol is sourced from PubChem (CID 53471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).