1-chloro-1-phenylnonan-2-one

C15H21ClO — CID 81236884

IUPAC1-chloro-1-phenylnonan-2-one
SMILESCCCCCCCC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C15H21ClO/c1-2-3-4-5-9-12-14(17)15(16)13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3
InChIKeyVKBUKEZZHDQEPG-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.90
Rot. Bonds8

About 1-chloro-1-phenylnonan-2-one

1-chloro-1-phenylnonan-2-one (PubChem CID 81236884) has the molecular formula C15H21ClO and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-chloro-1-phenylnonan-2-one.

Molecular Properties

Compound Name1-chloro-1-phenylnonan-2-one
PubChem CID81236884
Molecular FormulaC15H21ClO
Molecular Weight252.79 g/mol
Exact Mass252.13
IUPAC Name1-chloro-1-phenylnonan-2-one
SMILESCCCCCCCC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C15H21ClO/c1-2-3-4-5-9-12-14(17)15(16)13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3
InChIKeyVKBUKEZZHDQEPG-UHFFFAOYSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.90
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-phenyldecan-2-one
CID 81235866
(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-phenylnonan-2-one?
The IUPAC name of 1-chloro-1-phenylnonan-2-one (CID 81236884) is 1-chloro-1-phenylnonan-2-one.
What is the SMILES notation for 1-chloro-1-phenylnonan-2-one?
The canonical SMILES for 1-chloro-1-phenylnonan-2-one is CCCCCCCC(=O)C(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-1-phenylnonan-2-one?
The InChIKey is VKBUKEZZHDQEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-2-3-4-5-9-12-14(17)15(16)13-10-7-6-8-11-13/h6-8,10-11,15H,2-5,9,12H2,1H3.
What are the key properties of 1-chloro-1-phenylnonan-2-one?
1-chloro-1-phenylnonan-2-one has a molecular weight of 252.79 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-phenylnonan-2-one is sourced from PubChem (CID 81236884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).