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

C30H49ClO4 — CID 91707605

IUPAC1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C30H49ClO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-28(32)30(5-2,6-3)29(33)35-25-26-21-20-22-27(31)24-26/h20-22,24H,4-19,23,25H2,1-3H3
InChIKeyGFPJKLQNOPTAMA-UHFFFAOYSA-N
MW509.17 g/mol
LogP9.21
Rot. Bonds21

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

1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate (PubChem CID 91707605) has the molecular formula C30H49ClO4 and a molecular weight of 509.17 g/mol. Its IUPAC name is 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
PubChem CID91707605
Molecular FormulaC30H49ClO4
Molecular Weight509.17 g/mol
Exact Mass508.33
IUPAC Name1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C30H49ClO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-28(32)30(5-2,6-3)29(33)35-25-26-21-20-22-27(31)24-26/h20-22,24H,4-19,23,25H2,1-3H3
InChIKeyGFPJKLQNOPTAMA-UHFFFAOYSA-N
XLogP9.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.17
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
1-O-(2,4-dichlorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705346
1-O-(2,4-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706274
dioctyl 2,2-diethylpropanedioate
CID 22468237

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate (CID 91707605) is 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate?
The InChIKey is GFPJKLQNOPTAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49ClO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-28(32)30(5-2,6-3)29(33)35-25-26-21-20-22-27(31)24-26/h20-22,24H,4-19,23,25H2,1-3H3.
What are the key properties of 1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate?
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate has a molecular weight of 509.17 g/mol, XLogP of 9.21, 21 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-hexadecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91707605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).