2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one

C15H28O3 — CID 107263514

IUPAC2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one
SMILESCCCCOCC(O)CC1CC(CC)CCC1=O
InChIInChI=1S/C15H28O3/c1-3-5-8-18-11-14(16)10-13-9-12(4-2)6-7-15(13)17/h12-14,16H,3-11H2,1-2H3
InChIKeyAYQCJBQRKINBIX-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.95
Rot. Bonds8

About 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one

2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one (PubChem CID 107263514) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one
PubChem CID107263514
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one
SMILESCCCCOCC(O)CC1CC(CC)CCC1=O
InChIInChI=1S/C15H28O3/c1-3-5-8-18-11-14(16)10-13-9-12(4-2)6-7-15(13)17/h12-14,16H,3-11H2,1-2H3
InChIKeyAYQCJBQRKINBIX-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-2-hydroxypropyl)-4-propylcyclohexan-1-one
CID 79417510
4-ethyl-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexan-1-one
CID 55094973
4-(2-butoxyethyl)-2-ethylcyclohexan-1-one
CID 70645264
4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one
CID 104648314
5-[(3-butoxy-2-hydroxypropyl)amino]-1-methylpiperidin-2-one
CID 107262846
2-(cyclopropylmethyl)-4-ethylcyclohexan-1-one
CID 79417674
4-ethyl-2-[[pentyl(propan-2-yl)amino]methyl]cyclohexan-1-one
CID 63484095
1-butoxy-3-[(4-ethylcyclohexyl)amino]propan-2-ol
CID 107262664
4-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]cyclohexan-1-one
CID 62612035
2-(2-ethylbutyl)-4-propylcyclohexan-1-one
CID 82928662
3-(3-ethoxy-2-hydroxypropyl)piperidin-4-one
CID 114451573
(2R)-1-butoxybutan-2-ol
CID 27255938

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one?
The IUPAC name of 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one (CID 107263514) is 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one is CCCCOCC(O)CC1CC(CC)CCC1=O.
What is the InChIKey of 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one?
The InChIKey is AYQCJBQRKINBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-3-5-8-18-11-14(16)10-13-9-12(4-2)6-7-15(13)17/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one?
2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one has a molecular weight of 256.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-2-hydroxypropyl)-4-ethylcyclohexan-1-one is sourced from PubChem (CID 107263514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).