3-(4-pentylcyclohexyl)cyclohexan-1-one

C17H30O — CID 23041049

IUPAC3-(4-pentylcyclohexyl)cyclohexan-1-one
SMILESCCCCCC1CCC(C2CCCC(=O)C2)CC1
InChIInChI=1S/C17H30O/c1-2-3-4-6-14-9-11-15(12-10-14)16-7-5-8-17(18)13-16/h14-16H,2-13H2,1H3
InChIKeyLNHMSZMZUFKVLZ-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.13
Rot. Bonds5

About 3-(4-pentylcyclohexyl)cyclohexan-1-one

3-(4-pentylcyclohexyl)cyclohexan-1-one (PubChem CID 23041049) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 3-(4-pentylcyclohexyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(4-pentylcyclohexyl)cyclohexan-1-one
PubChem CID23041049
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name3-(4-pentylcyclohexyl)cyclohexan-1-one
SMILESCCCCCC1CCC(C2CCCC(=O)C2)CC1
InChIInChI=1S/C17H30O/c1-2-3-4-6-14-9-11-15(12-10-14)16-7-5-8-17(18)13-16/h14-16H,2-13H2,1H3
InChIKeyLNHMSZMZUFKVLZ-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
3-pentylcyclopentan-1-one
CID 11040911
6-decylcyclododecan-1-one
CID 21490531
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
4-decylcyclohexan-1-one
CID 13479948

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentylcyclohexyl)cyclohexan-1-one?
The IUPAC name of 3-(4-pentylcyclohexyl)cyclohexan-1-one (CID 23041049) is 3-(4-pentylcyclohexyl)cyclohexan-1-one.
What is the SMILES notation for 3-(4-pentylcyclohexyl)cyclohexan-1-one?
The canonical SMILES for 3-(4-pentylcyclohexyl)cyclohexan-1-one is CCCCCC1CCC(C2CCCC(=O)C2)CC1.
What is the InChIKey of 3-(4-pentylcyclohexyl)cyclohexan-1-one?
The InChIKey is LNHMSZMZUFKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-2-3-4-6-14-9-11-15(12-10-14)16-7-5-8-17(18)13-16/h14-16H,2-13H2,1H3.
What are the key properties of 3-(4-pentylcyclohexyl)cyclohexan-1-one?
3-(4-pentylcyclohexyl)cyclohexan-1-one has a molecular weight of 250.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentylcyclohexyl)cyclohexan-1-one is sourced from PubChem (CID 23041049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).