4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate

C16H20O4 — CID 91725252

IUPAC4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C
InChIInChI=1S/C16H20O4/c1-3-4-7-12-19-15(17)10-11-16(18)20-14-9-6-5-8-13(14)2/h5-6,8-11H,3-4,7,12H2,1-2H3/b11-10+
InChIKeyJVWDLQZTGCJEMR-ZHACJKMWSA-N
MW276.33 g/mol
LogP3.19
Rot. Bonds7

About 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate

4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate (PubChem CID 91725252) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
PubChem CID91725252
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C
InChIInChI=1S/C16H20O4/c1-3-4-7-12-19-15(17)10-11-16(18)20-14-9-6-5-8-13(14)2/h5-6,8-11H,3-4,7,12H2,1-2H3/b11-10+
InChIKeyJVWDLQZTGCJEMR-ZHACJKMWSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
CID 91698701
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
CID 91728031
1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate
CID 91711276
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
2-O-(2-methylphenyl) 1-O-octadecyl oxalate
CID 6422103
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
CID 91711218
4-O-(3,4-dimethylphenyl) 1-O-heptyl (E)-but-2-enedioate
CID 91711228
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate (CID 91725252) is 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate is CCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C.
What is the InChIKey of 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate?
The InChIKey is JVWDLQZTGCJEMR-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-4-7-12-19-15(17)10-11-16(18)20-14-9-6-5-8-13(14)2/h5-6,8-11H,3-4,7,12H2,1-2H3/b11-10+.
What are the key properties of 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate?
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate has a molecular weight of 276.33 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate is sourced from PubChem (CID 91725252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).