1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol

C12H22O2 — CID 116754516

IUPAC1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol
SMILESC=CCC(O)C1(OC)CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-4-5-11(13)12(14-3)8-6-10(2)7-9-12/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyGXJJVRSEESOUIO-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.52
Rot. Bonds4

About 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol

1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol (PubChem CID 116754516) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol
PubChem CID116754516
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol
SMILESC=CCC(O)C1(OC)CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-4-5-11(13)12(14-3)8-6-10(2)7-9-12/h4,10-11,13H,1,5-9H2,2-3H3
InChIKeyGXJJVRSEESOUIO-UHFFFAOYSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.52
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

1-(1-methoxy-4-methylcyclohexyl)pent-4-en-1-ol
CID 116754607
2-cyclobutyl-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 116754535
2-ethoxy-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 116754612
1-(1-methoxy-4-methylcyclohexyl)hexan-1-ol
CID 116754485
1-(1-methoxy-4-methylcyclohexyl)-4,4-dimethylpentan-1-ol
CID 116754445
1-(1-ethoxy-4-methylcyclohexyl)hex-5-en-1-ol
CID 116754863
2-(3-bromophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 116754566
2-(2,6-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 114931718
N-ethyl-1-(1-methoxy-4-methylcyclohexyl)hex-5-en-1-amine
CID 116766659
1-(1-ethoxycycloheptyl)but-3-en-1-ol
CID 116756161
1-(1-methoxycyclopentyl)hex-5-en-1-ol
CID 104610355
1-(1-methoxycyclobutyl)hex-5-en-1-ol
CID 116710636

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol?
The IUPAC name of 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol (CID 116754516) is 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol.
What is the SMILES notation for 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol?
The canonical SMILES for 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol is C=CCC(O)C1(OC)CCC(C)CC1.
What is the InChIKey of 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol?
The InChIKey is GXJJVRSEESOUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-11(13)12(14-3)8-6-10(2)7-9-12/h4,10-11,13H,1,5-9H2,2-3H3.
What are the key properties of 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol?
1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-4-methylcyclohexyl)but-3-en-1-ol is sourced from PubChem (CID 116754516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).