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

C18H25ClO4 — CID 91712484

IUPAC1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCc1cccc(Cl)c1)C(=O)OCC(C)C
InChIInChI=1S/C18H25ClO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-8-7-9-15(19)10-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyFIVXLFLYVNFMBI-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.39
Rot. Bonds8

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

1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (PubChem CID 91712484) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
PubChem CID91712484
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCc1cccc(Cl)c1)C(=O)OCC(C)C
InChIInChI=1S/C18H25ClO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-8-7-9-15(19)10-14/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyFIVXLFLYVNFMBI-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.39
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

(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
CID 91717272
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
CID 174973705

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate (CID 91712484) is 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCc1cccc(Cl)c1)C(=O)OCC(C)C.
What is the InChIKey of 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
The InChIKey is FIVXLFLYVNFMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-5-18(6-2,16(20)22-11-13(3)4)17(21)23-12-14-8-7-9-15(19)10-14/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate?
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate has a molecular weight of 340.85 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91712484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).