1-(1-methoxy-4-methylcyclohexyl)octan-1-one

C16H30O2 — CID 116749039

IUPAC1-(1-methoxy-4-methylcyclohexyl)octan-1-one
SMILESCCCCCCCC(=O)C1(OC)CCC(C)CC1
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-15(17)16(18-3)12-10-14(2)11-13-16/h14H,4-13H2,1-3H3
InChIKeyBEGQLDJCBIMPTF-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.51
Rot. Bonds8

About 1-(1-methoxy-4-methylcyclohexyl)octan-1-one

1-(1-methoxy-4-methylcyclohexyl)octan-1-one (PubChem CID 116749039) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-(1-methoxy-4-methylcyclohexyl)octan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-4-methylcyclohexyl)octan-1-one
PubChem CID116749039
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name1-(1-methoxy-4-methylcyclohexyl)octan-1-one
SMILESCCCCCCCC(=O)C1(OC)CCC(C)CC1
InChIInChI=1S/C16H30O2/c1-4-5-6-7-8-9-15(17)16(18-3)12-10-14(2)11-13-16/h14H,4-13H2,1-3H3
InChIKeyBEGQLDJCBIMPTF-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(1-ethoxy-3-methylcyclohexyl)nonan-1-one
CID 116749779
1-(1-methoxy-2-methylcyclohexyl)nonan-1-one
CID 154113917
2-cyclopropyl-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749129
1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one
CID 114854425
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
1-[1-(methoxymethyl)-2-methylcyclohexyl]heptan-1-one
CID 66919900
N-[1-(hydroxymethyl)-4-methylcyclohexyl]decanamide
CID 63404095
4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one
CID 116750183
heptyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 61302079
1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
1-(1-methoxy-4-methylcyclohexyl)hexan-1-ol
CID 116754485

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-4-methylcyclohexyl)octan-1-one?
The IUPAC name of 1-(1-methoxy-4-methylcyclohexyl)octan-1-one (CID 116749039) is 1-(1-methoxy-4-methylcyclohexyl)octan-1-one.
What is the SMILES notation for 1-(1-methoxy-4-methylcyclohexyl)octan-1-one?
The canonical SMILES for 1-(1-methoxy-4-methylcyclohexyl)octan-1-one is CCCCCCCC(=O)C1(OC)CCC(C)CC1.
What is the InChIKey of 1-(1-methoxy-4-methylcyclohexyl)octan-1-one?
The InChIKey is BEGQLDJCBIMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-5-6-7-8-9-15(17)16(18-3)12-10-14(2)11-13-16/h14H,4-13H2,1-3H3.
What are the key properties of 1-(1-methoxy-4-methylcyclohexyl)octan-1-one?
1-(1-methoxy-4-methylcyclohexyl)octan-1-one has a molecular weight of 254.41 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-4-methylcyclohexyl)octan-1-one is sourced from PubChem (CID 116749039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).