(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate

C15H19ClO3 — CID 91703718

IUPAC(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCc1cccc(C)c1
InChIInChI=1S/C15H19ClO3/c1-4-15(5-2,13(16)17)14(18)19-10-12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyOBGBKKJGWIPFIC-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.61
Rot. Bonds6

About (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate

(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91703718) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91703718
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCc1cccc(C)c1
InChIInChI=1S/C15H19ClO3/c1-4-15(5-2,13(16)17)14(18)19-10-12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyOBGBKKJGWIPFIC-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
2-[[3-(dibutylamino)phenyl]methoxycarbonyl]-2-ethylbutanoic acid
CID 54443513
1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
CID 158070413
ethyl N-[(3-methylphenyl)methoxy]carbamate
CID 121006140
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879494

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate (CID 91703718) is (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate is CCC(CC)(C(=O)Cl)C(=O)OCc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is OBGBKKJGWIPFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-4-15(5-2,13(16)17)14(18)19-10-12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 282.77 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91703718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).