1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate

C22H33ClO4 — CID 91706029

IUPAC1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C22H33ClO4/c1-5-8-9-10-11-12-15-26-20(24)22(6-2,7-3)21(25)27-19-16-17(4)13-14-18(19)23/h13-14,16H,5-12,15H2,1-4H3
InChIKeyUQWLVXXPANUXOT-UHFFFAOYSA-N
MW396.96 g/mol
LogP6.26
Rot. Bonds12

About 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate

1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate (PubChem CID 91706029) has the molecular formula C22H33ClO4 and a molecular weight of 396.96 g/mol. Its IUPAC name is 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
PubChem CID91706029
Molecular FormulaC22H33ClO4
Molecular Weight396.96 g/mol
Exact Mass396.21
IUPAC Name1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C22H33ClO4/c1-5-8-9-10-11-12-15-26-20(24)22(6-2,7-3)21(25)27-19-16-17(4)13-14-18(19)23/h13-14,16H,5-12,15H2,1-4H3
InChIKeyUQWLVXXPANUXOT-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 56.26
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-hexyl 3-O-(2-methoxy-5-methylphenyl) 2,2-diethylpropanedioate
CID 91705501
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-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-(2-chloro-4-methoxyphenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705513
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate (CID 91706029) is 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate is CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
The InChIKey is UQWLVXXPANUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO4/c1-5-8-9-10-11-12-15-26-20(24)22(6-2,7-3)21(25)27-19-16-17(4)13-14-18(19)23/h13-14,16H,5-12,15H2,1-4H3.
What are the key properties of 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate has a molecular weight of 396.96 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91706029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).