1-chloro-1-phenyldecan-2-one

C16H23ClO — CID 81235866

IUPAC1-chloro-1-phenyldecan-2-one
SMILESCCCCCCCCC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C16H23ClO/c1-2-3-4-5-6-10-13-15(18)16(17)14-11-8-7-9-12-14/h7-9,11-12,16H,2-6,10,13H2,1H3
InChIKeySGYJTTZCQFZEPY-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.29
Rot. Bonds9

About 1-chloro-1-phenyldecan-2-one

1-chloro-1-phenyldecan-2-one (PubChem CID 81235866) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 1-chloro-1-phenyldecan-2-one.

Molecular Properties

Compound Name1-chloro-1-phenyldecan-2-one
PubChem CID81235866
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name1-chloro-1-phenyldecan-2-one
SMILESCCCCCCCCC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C16H23ClO/c1-2-3-4-5-6-10-13-15(18)16(17)14-11-8-7-9-12-14/h7-9,11-12,16H,2-6,10,13H2,1H3
InChIKeySGYJTTZCQFZEPY-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-phenylnonan-2-one
CID 81236884
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
3-phenyltetradecan-4-one
CID 114968845
1-amino-1-phenylheptan-2-one
CID 116551276
1-amino-2-phenylundecan-3-one
CID 116566909
2-methyl-3-phenyloctadec-1-en-4-one
CID 23168846
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
cumene;octanoic acid
CID 174815768
2-methyl-4-phenyldecan-5-one
CID 175352694
N-(2-chloro-2-phenylethyl)heptanamide
CID 114753979
N-(2-chloro-2-phenylethyl)decanamide
CID 114295700
2-chloro-1-(4-phenylphenyl)decan-3-one
CID 173369768

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-phenyldecan-2-one?
The IUPAC name of 1-chloro-1-phenyldecan-2-one (CID 81235866) is 1-chloro-1-phenyldecan-2-one.
What is the SMILES notation for 1-chloro-1-phenyldecan-2-one?
The canonical SMILES for 1-chloro-1-phenyldecan-2-one is CCCCCCCCC(=O)C(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-1-phenyldecan-2-one?
The InChIKey is SGYJTTZCQFZEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-2-3-4-5-6-10-13-15(18)16(17)14-11-8-7-9-12-14/h7-9,11-12,16H,2-6,10,13H2,1H3.
What are the key properties of 1-chloro-1-phenyldecan-2-one?
1-chloro-1-phenyldecan-2-one has a molecular weight of 266.81 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-phenyldecan-2-one is sourced from PubChem (CID 81235866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).