4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate

C17H24O4 — CID 91703722

IUPAC4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C17H24O4/c1-3-4-5-12-20-16(18)10-11-17(19)21-13-15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3
InChIKeyFISYCMJJQQJGFR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.55
Rot. Bonds9

About 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate

4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate (PubChem CID 91703722) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate
PubChem CID91703722
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C17H24O4/c1-3-4-5-12-20-16(18)10-11-17(19)21-13-15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3
InChIKeyFISYCMJJQQJGFR-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.55
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 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate?
The IUPAC name of 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate (CID 91703722) is 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate?
The InChIKey is FISYCMJJQQJGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-4-5-12-20-16(18)10-11-17(19)21-13-15-8-6-14(2)7-9-15/h6-9H,3-5,10-13H2,1-2H3.
What are the key properties of 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate?
4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-methylphenyl)methyl] 1-O-pentyl butanedioate is sourced from PubChem (CID 91703722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).