1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate

C17H21Cl3O4 — CID 91698380

IUPAC1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C17H21Cl3O4/c1-10(2)6-5-7-23-15(21)17(3,4)16(22)24-13-9-11(18)8-12(19)14(13)20/h8-10H,5-7H2,1-4H3
InChIKeyVRLXJLQRMWRGNP-UHFFFAOYSA-N
MW395.71 g/mol
LogP5.56
Rot. Bonds7

About 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate

1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate (PubChem CID 91698380) has the molecular formula C17H21Cl3O4 and a molecular weight of 395.71 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate
PubChem CID91698380
Molecular FormulaC17H21Cl3O4
Molecular Weight395.71 g/mol
Exact Mass394.05
IUPAC Name1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C17H21Cl3O4/c1-10(2)6-5-7-23-15(21)17(3,4)16(22)24-13-9-11(18)8-12(19)14(13)20/h8-10H,5-7H2,1-4H3
InChIKeyVRLXJLQRMWRGNP-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.71
LogP ≤ 55.56
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate (CID 91698380) is 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate is CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate?
The InChIKey is VRLXJLQRMWRGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3O4/c1-10(2)6-5-7-23-15(21)17(3,4)16(22)24-13-9-11(18)8-12(19)14(13)20/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate?
1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate has a molecular weight of 395.71 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91698380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).