decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate

C20H29ClO3 — CID 175282316

IUPACdecyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate
SMILESCCCCCCCCCCOC(=O)C(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H29ClO3/c1-3-4-5-6-7-8-9-10-14-24-20(23)16(2)19(22)17-12-11-13-18(21)15-17/h11-13,15-16H,3-10,14H2,1-2H3
InChIKeyMRDQKFMNBJJEJL-UHFFFAOYSA-N
MW352.90 g/mol
LogP5.84
Rot. Bonds12

About decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate

decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate (PubChem CID 175282316) has the molecular formula C20H29ClO3 and a molecular weight of 352.90 g/mol. Its IUPAC name is decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namedecyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate
PubChem CID175282316
Molecular FormulaC20H29ClO3
Molecular Weight352.90 g/mol
Exact Mass352.18
IUPAC Namedecyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate
SMILESCCCCCCCCCCOC(=O)C(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H29ClO3/c1-3-4-5-6-7-8-9-10-14-24-20(23)16(2)19(22)17-12-11-13-18(21)15-17/h11-13,15-16H,3-10,14H2,1-2H3
InChIKeyMRDQKFMNBJJEJL-UHFFFAOYSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.90
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 3-chlorobenzoate
CID 527808
1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one
CID 107752486
octyl 3-amino-2-benzoylbutanoate
CID 70159513
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
3-chloro-N-(3-hexoxyphenyl)benzamide
CID 17094792
heptyl 2-methyl-3-oxobutanoate
CID 176903126
1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one
CID 66127885
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one
CID 63855396
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459

Frequently Asked Questions

What is the IUPAC name of decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate (CID 175282316) is decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate is CCCCCCCCCCOC(=O)C(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate?
The InChIKey is MRDQKFMNBJJEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO3/c1-3-4-5-6-7-8-9-10-14-24-20(23)16(2)19(22)17-12-11-13-18(21)15-17/h11-13,15-16H,3-10,14H2,1-2H3.
What are the key properties of decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate?
decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate has a molecular weight of 352.90 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 175282316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).