1,3-dicyclohexylpentan-1-one

C17H30O — CID 145376724

IUPAC1,3-dicyclohexylpentan-1-one
SMILESCCC(CC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H30O/c1-2-14(15-9-5-3-6-10-15)13-17(18)16-11-7-4-8-12-16/h14-16H,2-13H2,1H3
InChIKeyGSXOXGHQYVXEHO-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.13
Rot. Bonds5

About 1,3-dicyclohexylpentan-1-one

1,3-dicyclohexylpentan-1-one (PubChem CID 145376724) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1,3-dicyclohexylpentan-1-one.

Molecular Properties

Compound Name1,3-dicyclohexylpentan-1-one
PubChem CID145376724
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1,3-dicyclohexylpentan-1-one
SMILESCCC(CC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H30O/c1-2-14(15-9-5-3-6-10-15)13-17(18)16-11-7-4-8-12-16/h14-16H,2-13H2,1H3
InChIKeyGSXOXGHQYVXEHO-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

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Related Compounds

1-cyclohexyl-3-methylbutan-1-one
CID 4144247
(2S)-2-cyclooctylbutan-1-ol
CID 122210665
3-(aminomethyl)-1-cyclohexylpentan-1-one
CID 116596160
1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one
CID 163526339
6-pentadecan-3-ylcycloundecane-1-carboxylic acid
CID 71129172
3-amino-1-cyclohexylhexan-1-one
CID 116607761
2-amino-4-cyclohexylhexanoic acid
CID 19433409
3-[7-[chloro(hydroxy)methoxy]cyclotridecyl]pentanoyl chloride
CID 123551439
phenyl (3S)-3-cyclohexylpentanoate
CID 157293682
1-cycloheptylbutan-1-one
CID 54353743
4-cyclohexylhexan-2-ol
CID 11830109
3-amino-1-cyclopentylhexan-1-one
CID 116607728

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexylpentan-1-one?
The IUPAC name of 1,3-dicyclohexylpentan-1-one (CID 145376724) is 1,3-dicyclohexylpentan-1-one.
What is the SMILES notation for 1,3-dicyclohexylpentan-1-one?
The canonical SMILES for 1,3-dicyclohexylpentan-1-one is CCC(CC(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexylpentan-1-one?
The InChIKey is GSXOXGHQYVXEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-2-14(15-9-5-3-6-10-15)13-17(18)16-11-7-4-8-12-16/h14-16H,2-13H2,1H3.
What are the key properties of 1,3-dicyclohexylpentan-1-one?
1,3-dicyclohexylpentan-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 1,3-dicyclohexylpentan-1-one is sourced from PubChem (CID 145376724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).