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

C16H30O2 — CID 116749467

IUPAC1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1(OCC)CCC(C)CC1
InChIInChI=1S/C16H30O2/c1-5-7-14(4)12-15(17)16(18-6-2)10-8-13(3)9-11-16/h13-14H,5-12H2,1-4H3
InChIKeyDZCSMAYEIRFHLW-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.37
Rot. Bonds7

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

1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one (PubChem CID 116749467) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
PubChem CID116749467
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)C1(OCC)CCC(C)CC1
InChIInChI=1S/C16H30O2/c1-5-7-14(4)12-15(17)16(18-6-2)10-8-13(3)9-11-16/h13-14H,5-12H2,1-4H3
InChIKeyDZCSMAYEIRFHLW-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one?
The IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one (CID 116749467) is 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one is CCCC(C)CC(=O)C1(OCC)CCC(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one?
The InChIKey is DZCSMAYEIRFHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-7-14(4)12-15(17)16(18-6-2)10-8-13(3)9-11-16/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one?
1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one has a molecular weight of 254.41 g/mol, XLogP of 4.37, 7 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-methylhexan-1-one is sourced from PubChem (CID 116749467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).