6-O-benzyl 1-O-butyl hexanedioate

C17H24O4 — CID 20074

IUPAC6-O-benzyl 1-O-butyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H24O4/c1-2-3-13-20-16(18)11-7-8-12-17(19)21-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyVRFMFQHSDWKYDM-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.63
Rot. Bonds10

About 6-O-benzyl 1-O-butyl hexanedioate

6-O-benzyl 1-O-butyl hexanedioate (PubChem CID 20074) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 6-O-benzyl 1-O-butyl hexanedioate.

Molecular Properties

Compound Name6-O-benzyl 1-O-butyl hexanedioate
PubChem CID20074
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name6-O-benzyl 1-O-butyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H24O4/c1-2-3-13-20-16(18)11-7-8-12-17(19)21-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyVRFMFQHSDWKYDM-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.63
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 6-O-benzyl 1-O-butyl hexanedioate?
The IUPAC name of 6-O-benzyl 1-O-butyl hexanedioate (CID 20074) is 6-O-benzyl 1-O-butyl hexanedioate.
What is the SMILES notation for 6-O-benzyl 1-O-butyl hexanedioate?
The canonical SMILES for 6-O-benzyl 1-O-butyl hexanedioate is CCCCOC(=O)CCCCC(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 1-O-butyl hexanedioate?
The InChIKey is VRFMFQHSDWKYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-13-20-16(18)11-7-8-12-17(19)21-14-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3.
What are the key properties of 6-O-benzyl 1-O-butyl hexanedioate?
6-O-benzyl 1-O-butyl hexanedioate has a molecular weight of 292.37 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-butyl hexanedioate is sourced from PubChem (CID 20074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).