1-chloro-2-cyclohexylbenzene;pentan-3-one

C17H25ClO — CID 174383275

IUPAC1-chloro-2-cyclohexylbenzene;pentan-3-one
SMILESCCC(=O)CC.Clc1ccccc1C1CCCCC1
InChIInChI=1S/C12H15Cl.C5H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-3-5(6)4-2/h4-5,8-10H,1-3,6-7H2;3-4H2,1-2H3
InChIKeyDNWLOHLDKBNEFD-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.76
Rot. Bonds3

About 1-chloro-2-cyclohexylbenzene;pentan-3-one

1-chloro-2-cyclohexylbenzene;pentan-3-one (PubChem CID 174383275) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-chloro-2-cyclohexylbenzene;pentan-3-one.

Molecular Properties

Compound Name1-chloro-2-cyclohexylbenzene;pentan-3-one
PubChem CID174383275
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name1-chloro-2-cyclohexylbenzene;pentan-3-one
SMILESCCC(=O)CC.Clc1ccccc1C1CCCCC1
InChIInChI=1S/C12H15Cl.C5H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-3-5(6)4-2/h4-5,8-10H,1-3,6-7H2;3-4H2,1-2H3
InChIKeyDNWLOHLDKBNEFD-UHFFFAOYSA-N
XLogP5.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-cyclohexylbenzene;pentan-3-one?
The IUPAC name of 1-chloro-2-cyclohexylbenzene;pentan-3-one (CID 174383275) is 1-chloro-2-cyclohexylbenzene;pentan-3-one.
What is the SMILES notation for 1-chloro-2-cyclohexylbenzene;pentan-3-one?
The canonical SMILES for 1-chloro-2-cyclohexylbenzene;pentan-3-one is CCC(=O)CC.Clc1ccccc1C1CCCCC1.
What is the InChIKey of 1-chloro-2-cyclohexylbenzene;pentan-3-one?
The InChIKey is DNWLOHLDKBNEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl.C5H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-3-5(6)4-2/h4-5,8-10H,1-3,6-7H2;3-4H2,1-2H3.
What are the key properties of 1-chloro-2-cyclohexylbenzene;pentan-3-one?
1-chloro-2-cyclohexylbenzene;pentan-3-one has a molecular weight of 280.84 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-cyclohexylbenzene;pentan-3-one is sourced from PubChem (CID 174383275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).