1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one

C14H26O3 — CID 114854425

IUPAC1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one
SMILESCCOC1(C(=O)CCCOC)CCC(C)CC1
InChIInChI=1S/C14H26O3/c1-4-17-14(9-7-12(2)8-10-14)13(15)6-5-11-16-3/h12H,4-11H2,1-3H3
InChIKeyJISYNPUHFBDEHA-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.97
Rot. Bonds7

About 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one

1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one (PubChem CID 114854425) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one
PubChem CID114854425
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one
SMILESCCOC1(C(=O)CCCOC)CCC(C)CC1
InChIInChI=1S/C14H26O3/c1-4-17-14(9-7-12(2)8-10-14)13(15)6-5-11-16-3/h12H,4-11H2,1-3H3
InChIKeyJISYNPUHFBDEHA-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
CID 114854416
3-cyclopropyl-1-(1-ethoxy-4-methylcyclohexyl)propan-1-one
CID 116749443
1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one
CID 116749440
ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
CID 129125852
1-(1-methoxy-4-methylcyclohexyl)octan-1-one
CID 116749039
(1-ethoxy-4-methylcyclohexyl)-(4-methylcyclohexyl)methanone
CID 116749474
cyclobutyl-(1-ethoxy-4-methylcyclohexyl)methanone
CID 116749325
1-(1-ethoxy-3-methylcyclohexyl)nonan-1-one
CID 116749779
1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
CID 116749467
1-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methylhexan-1-one
CID 116750123
1-[(4-methoxybutanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440871
1-(1-ethoxycyclopentyl)-5-methylhexan-1-one
CID 116747883

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one (CID 114854425) is 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one is CCOC1(C(=O)CCCOC)CCC(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
The InChIKey is JISYNPUHFBDEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-17-14(9-7-12(2)8-10-14)13(15)6-5-11-16-3/h12H,4-11H2,1-3H3.
What are the key properties of 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one has a molecular weight of 242.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one is sourced from PubChem (CID 114854425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).