1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate

C22H32O4 — CID 91711276

IUPAC1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(C)ccc1C
InChIInChI=1S/C22H32O4/c1-4-5-6-7-8-9-10-11-16-25-21(23)14-15-22(24)26-20-17-18(2)12-13-19(20)3/h12-15,17H,4-11,16H2,1-3H3/b15-14+
InChIKeyAZEKRFRTRWMWQP-CCEZHUSRSA-N
MW360.49 g/mol
LogP5.45
Rot. Bonds12

About 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate

1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate (PubChem CID 91711276) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate
PubChem CID91711276
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(C)ccc1C
InChIInChI=1S/C22H32O4/c1-4-5-6-7-8-9-10-11-16-25-21(23)14-15-22(24)26-20-17-18(2)12-13-19(20)3/h12-15,17H,4-11,16H2,1-3H3/b15-14+
InChIKeyAZEKRFRTRWMWQP-CCEZHUSRSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.45
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

4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
4-O-(3,4-dimethylphenyl) 1-O-heptyl (E)-but-2-enedioate
CID 91711228
4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
CID 91711218
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
CID 91728031
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 139644323

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate (CID 91711276) is 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate is CCCCCCCCCCOC(=O)/C=C/C(=O)Oc1cc(C)ccc1C.
What is the InChIKey of 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate?
The InChIKey is AZEKRFRTRWMWQP-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H32O4/c1-4-5-6-7-8-9-10-11-16-25-21(23)14-15-22(24)26-20-17-18(2)12-13-19(20)3/h12-15,17H,4-11,16H2,1-3H3/b15-14+.
What are the key properties of 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate?
1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate has a molecular weight of 360.49 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91711276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).