1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one

C14H26O2 — CID 105105162

IUPAC1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C14H26O2/c1-4-6-16-7-5-14(15)13-9-11(2)8-12(3)10-13/h11-13H,4-10H2,1-3H3
InChIKeyRSQRVQWWAQVTQG-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.44
Rot. Bonds6

About 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one

1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one (PubChem CID 105105162) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one
PubChem CID105105162
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C14H26O2/c1-4-6-16-7-5-14(15)13-9-11(2)8-12(3)10-13/h11-13H,4-10H2,1-3H3
InChIKeyRSQRVQWWAQVTQG-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one (CID 105105162) is 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one is CCCOCCC(=O)C1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one?
The InChIKey is RSQRVQWWAQVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-16-7-5-14(15)13-9-11(2)8-12(3)10-13/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one?
1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one has a molecular weight of 226.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-3-propoxypropan-1-one is sourced from PubChem (CID 105105162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).