4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate

C21H29ClO4 — CID 91701351

IUPAC4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClO4/c1-2-3-4-5-6-7-8-9-16-25-20(23)14-15-21(24)26-17-18-10-12-19(22)13-11-18/h10-15H,2-9,16-17H2,1H3/b15-14+
InChIKeyZBWYLMWHCGMTQQ-CCEZHUSRSA-N
MW380.91 g/mol
LogP5.62
Rot. Bonds13

About 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate

4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate (PubChem CID 91701351) has the molecular formula C21H29ClO4 and a molecular weight of 380.91 g/mol. Its IUPAC name is 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
PubChem CID91701351
Molecular FormulaC21H29ClO4
Molecular Weight380.91 g/mol
Exact Mass380.18
IUPAC Name4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C21H29ClO4/c1-2-3-4-5-6-7-8-9-16-25-20(23)14-15-21(24)26-17-18-10-12-19(22)13-11-18/h10-15H,2-9,16-17H2,1H3/b15-14+
InChIKeyZBWYLMWHCGMTQQ-CCEZHUSRSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.91
LogP ≤ 55.62
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'}

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Related Compounds

4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
CID 91712528
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate (CID 91701351) is 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate is CCCCCCCCCCOC(=O)/C=C/C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate?
The InChIKey is ZBWYLMWHCGMTQQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H29ClO4/c1-2-3-4-5-6-7-8-9-16-25-20(23)14-15-21(24)26-17-18-10-12-19(22)13-11-18/h10-15H,2-9,16-17H2,1H3/b15-14+.
What are the key properties of 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate?
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate has a molecular weight of 380.91 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate is sourced from PubChem (CID 91701351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).