1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate

C28H43Cl3O4 — CID 91695702

IUPAC1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C28H43Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-26(32)28(2,3)27(33)35-25-23(30)20-22(29)21-24(25)31/h20-21H,4-19H2,1-3H3
InChIKeyYJAVNYKDKBGGRS-UHFFFAOYSA-N
MW550.01 g/mol
LogP9.99
Rot. Bonds19

About 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate

1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate (PubChem CID 91695702) has the molecular formula C28H43Cl3O4 and a molecular weight of 550.01 g/mol. Its IUPAC name is 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
PubChem CID91695702
Molecular FormulaC28H43Cl3O4
Molecular Weight550.01 g/mol
Exact Mass548.22
IUPAC Name1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C28H43Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-26(32)28(2,3)27(33)35-25-23(30)20-22(29)21-24(25)31/h20-21H,4-19H2,1-3H3
InChIKeyYJAVNYKDKBGGRS-UHFFFAOYSA-N
XLogP9.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 59.99
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-(4-methylpentyl) 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91691676
1-O-butyl 3-O-(2,6-dichlorophenyl) 2,2-dimethylpropanedioate
CID 91708556
1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91694040
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate (CID 91695702) is 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate is CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate?
The InChIKey is YJAVNYKDKBGGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-26(32)28(2,3)27(33)35-25-23(30)20-22(29)21-24(25)31/h20-21H,4-19H2,1-3H3.
What are the key properties of 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate?
1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate has a molecular weight of 550.01 g/mol, XLogP of 9.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91695702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).