1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate

C16H21ClO4 — CID 91712632

IUPAC1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-7-9-13(17)10-8-12/h7-10H,4-6,11H2,1-3H3
InChIKeyGBYJIXOOZLRTES-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.75
Rot. Bonds7

About 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate

1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate (PubChem CID 91712632) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
PubChem CID91712632
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-7-9-13(17)10-8-12/h7-10H,4-6,11H2,1-3H3
InChIKeyGBYJIXOOZLRTES-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate
CID 91712898
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
CID 174973705
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate (CID 91712632) is 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate is CCOC(=O)C(CC)(CC)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate?
The InChIKey is GBYJIXOOZLRTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-7-9-13(17)10-8-12/h7-10H,4-6,11H2,1-3H3.
What are the key properties of 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate?
1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate has a molecular weight of 312.79 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91712632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).