1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one

C14H26O2 — CID 116749440

IUPAC1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one
SMILESCCOC1(C(=O)CC(C)C)CCC(C)CC1
InChIInChI=1S/C14H26O2/c1-5-16-14(13(15)10-11(2)3)8-6-12(4)7-9-14/h11-12H,5-10H2,1-4H3
InChIKeyXITQBKOVPPBWCM-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.59
Rot. Bonds5

About 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one

1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one (PubChem CID 116749440) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one
PubChem CID116749440
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one
SMILESCCOC1(C(=O)CC(C)C)CCC(C)CC1
InChIInChI=1S/C14H26O2/c1-5-16-14(13(15)10-11(2)3)8-6-12(4)7-9-14/h11-12H,5-10H2,1-4H3
InChIKeyXITQBKOVPPBWCM-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-ethoxy-4,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116750112
1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
CID 116749467
ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
CID 129125852
3-cyclopropyl-1-(1-ethoxy-4-methylcyclohexyl)propan-1-one
CID 116749443
(1-ethoxy-4-methylcyclohexyl)-(4-methylcyclohexyl)methanone
CID 116749474
cyclobutyl-(1-ethoxy-4-methylcyclohexyl)methanone
CID 116749325
1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one
CID 114854425
1-(1-ethoxy-3-methylcyclohexyl)-2-methylpropan-1-one
CID 116749813
1-ethoxy-N',4-dimethylcyclohexane-1-carboximidamide
CID 116779952
1-(1-ethoxy-4-methylcyclohexyl)-2-thiophen-2-ylethanone
CID 116749303
1-(1-ethoxycyclobutyl)-2-methylpropan-1-one
CID 176614668
(1-ethoxy-4-methylcyclohexyl)-(4-ethylphenyl)methanone
CID 116749465

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one?
The IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one (CID 116749440) is 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one is CCOC1(C(=O)CC(C)C)CCC(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one?
The InChIKey is XITQBKOVPPBWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-16-14(13(15)10-11(2)3)8-6-12(4)7-9-14/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one?
1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one has a molecular weight of 226.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one is sourced from PubChem (CID 116749440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).