1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate

C31H51ClO4 — CID 91705917

IUPAC1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1C
InChIInChI=1S/C31H51ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-29(33)31(6-2,7-3)30(34)36-28-23-22-27(32)25-26(28)4/h22-23,25H,5-21,24H2,1-4H3
InChIKeyAUGJMUABZMHDAF-UHFFFAOYSA-N
MW523.20 g/mol
LogP9.77
Rot. Bonds21

About 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate

1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate (PubChem CID 91705917) has the molecular formula C31H51ClO4 and a molecular weight of 523.20 g/mol. Its IUPAC name is 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
PubChem CID91705917
Molecular FormulaC31H51ClO4
Molecular Weight523.20 g/mol
Exact Mass522.35
IUPAC Name1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1C
InChIInChI=1S/C31H51ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-29(33)31(6-2,7-3)30(34)36-28-23-22-27(32)25-26(28)4/h22-23,25H,5-21,24H2,1-4H3
InChIKeyAUGJMUABZMHDAF-UHFFFAOYSA-N
XLogP9.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.20
LogP ≤ 59.77
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 3-O-(4-chloro-2-methylphenyl) 2,2-diethylpropanedioate
CID 91708920
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
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
1-O-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
CID 91705501
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate (CID 91705917) is 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Cl)cc1C.
What is the InChIKey of 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate?
The InChIKey is AUGJMUABZMHDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51ClO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-29(33)31(6-2,7-3)30(34)36-28-23-22-27(32)25-26(28)4/h22-23,25H,5-21,24H2,1-4H3.
What are the key properties of 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate?
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate has a molecular weight of 523.20 g/mol, XLogP of 9.77, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).