1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one

C21H33ClO — CID 141160289

IUPAC1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccccc1C(C)(C)Cl
InChIInChI=1S/C21H33ClO/c1-4-5-6-7-8-9-10-11-12-17-20(23)18-15-13-14-16-19(18)21(2,3)22/h13-16H,4-12,17H2,1-3H3
InChIKeyKXIHOMQTXRJMGT-UHFFFAOYSA-N
MW336.95 g/mol
LogP7.26
Rot. Bonds12

About 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one

1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one (PubChem CID 141160289) has the molecular formula C21H33ClO and a molecular weight of 336.95 g/mol. Its IUPAC name is 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one.

Molecular Properties

Compound Name1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one
PubChem CID141160289
Molecular FormulaC21H33ClO
Molecular Weight336.95 g/mol
Exact Mass336.22
IUPAC Name1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccccc1C(C)(C)Cl
InChIInChI=1S/C21H33ClO/c1-4-5-6-7-8-9-10-11-12-17-20(23)18-15-13-14-16-19(18)21(2,3)22/h13-16H,4-12,17H2,1-3H3
InChIKeyKXIHOMQTXRJMGT-UHFFFAOYSA-N
XLogP7.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.95
LogP ≤ 57.26
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-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one
CID 175087395
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
2-octanoylbenzonitrile
CID 141041732
1-(2-chloro-3-methylphenyl)octadecan-1-one
CID 174846983

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one?
The IUPAC name of 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one (CID 141160289) is 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one.
What is the SMILES notation for 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one?
The canonical SMILES for 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ccccc1C(C)(C)Cl.
What is the InChIKey of 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one?
The InChIKey is KXIHOMQTXRJMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO/c1-4-5-6-7-8-9-10-11-12-17-20(23)18-15-13-14-16-19(18)21(2,3)22/h13-16H,4-12,17H2,1-3H3.
What are the key properties of 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one?
1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one has a molecular weight of 336.95 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one is sourced from PubChem (CID 141160289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).