1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one

C24H42O2 — CID 163526339

IUPAC1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one
SMILESCC(=O)C1CCCCC1.CC(CC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O.C8H14O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15;1-7(9)8-5-3-2-4-6-8/h13-15H,2-12H2,1H3;8H,2-6H2,1H3
InChIKeyDPBZRJZODCHNGK-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.90
Rot. Bonds5

About 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one

1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one (PubChem CID 163526339) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one.

Molecular Properties

Compound Name1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one
PubChem CID163526339
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one
SMILESCC(=O)C1CCCCC1.CC(CC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O.C8H14O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15;1-7(9)8-5-3-2-4-6-8/h13-15H,2-12H2,1H3;8H,2-6H2,1H3
InChIKeyDPBZRJZODCHNGK-UHFFFAOYSA-N
XLogP6.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexyl-3-methylbutan-1-one
CID 4144247
3-cyclohexylbutanoate
CID 3992120
1,3-dicyclohexylpentan-1-one
CID 145376724
1-cyclopentylethanone;propane
CID 145026358
6-cyclohexyl-2-methylheptane-3,4-dione
CID 158402815
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
1-cycloheptyl-3,5,5-trimethylhexan-1-one
CID 115794795
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
acetaldehyde;1-cyclohexylethanone;ethane
CID 145408304
acetylene;1-cyclohexylethanone;prop-1-yne
CID 143179551
CID 88741399
CID 88741399

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one?
The IUPAC name of 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one (CID 163526339) is 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one.
What is the SMILES notation for 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one?
The canonical SMILES for 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one is CC(=O)C1CCCCC1.CC(CC(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one?
The InChIKey is DPBZRJZODCHNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O.C8H14O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15;1-7(9)8-5-3-2-4-6-8/h13-15H,2-12H2,1H3;8H,2-6H2,1H3.
What are the key properties of 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one?
1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one has a molecular weight of 362.60 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one is sourced from PubChem (CID 163526339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).