1-O-benzyl 5-O-ethyl 2-hexylpentanedioate

C20H30O4 — CID 102346454

IUPAC1-O-benzyl 5-O-ethyl 2-hexylpentanedioate
SMILESCCCCCCC(CCC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-3-5-6-10-13-18(14-15-19(21)23-4-2)20(22)24-16-17-11-8-7-9-12-17/h7-9,11-12,18H,3-6,10,13-16H2,1-2H3
InChIKeyULHCAULFPWWQLO-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.66
Rot. Bonds12

About 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate

1-O-benzyl 5-O-ethyl 2-hexylpentanedioate (PubChem CID 102346454) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-ethyl 2-hexylpentanedioate
PubChem CID102346454
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-benzyl 5-O-ethyl 2-hexylpentanedioate
SMILESCCCCCCC(CCC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-3-5-6-10-13-18(14-15-19(21)23-4-2)20(22)24-16-17-11-8-7-9-12-17/h7-9,11-12,18H,3-6,10,13-16H2,1-2H3
InChIKeyULHCAULFPWWQLO-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate?
The IUPAC name of 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate (CID 102346454) is 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate is CCCCCCC(CCC(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate?
The InChIKey is ULHCAULFPWWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-5-6-10-13-18(14-15-19(21)23-4-2)20(22)24-16-17-11-8-7-9-12-17/h7-9,11-12,18H,3-6,10,13-16H2,1-2H3.
What are the key properties of 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate?
1-O-benzyl 5-O-ethyl 2-hexylpentanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-ethyl 2-hexylpentanedioate is sourced from PubChem (CID 102346454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).