5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate

C20H29ClO4 — CID 91693422

IUPAC5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCc1cc(OC(=O)CCCC(=O)OCC(C)CC(C)(C)C)ccc1Cl
InChIInChI=1S/C20H29ClO4/c1-14(12-20(3,4)5)13-24-18(22)7-6-8-19(23)25-16-9-10-17(21)15(2)11-16/h9-11,14H,6-8,12-13H2,1-5H3
InChIKeyZRAYAHCJHGISPV-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.34
Rot. Bonds8

About 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate

5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (PubChem CID 91693422) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
PubChem CID91693422
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCc1cc(OC(=O)CCCC(=O)OCC(C)CC(C)(C)C)ccc1Cl
InChIInChI=1S/C20H29ClO4/c1-14(12-20(3,4)5)13-24-18(22)7-6-8-19(23)25-16-9-10-17(21)15(2)11-16/h9-11,14H,6-8,12-13H2,1-5H3
InChIKeyZRAYAHCJHGISPV-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The IUPAC name of 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (CID 91693422) is 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The canonical SMILES for 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is Cc1cc(OC(=O)CCCC(=O)OCC(C)CC(C)(C)C)ccc1Cl.
What is the InChIKey of 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The InChIKey is ZRAYAHCJHGISPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-14(12-20(3,4)5)13-24-18(22)7-6-8-19(23)25-16-9-10-17(21)15(2)11-16/h9-11,14H,6-8,12-13H2,1-5H3.
What are the key properties of 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate has a molecular weight of 368.90 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is sourced from PubChem (CID 91693422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).