1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate

C16H26O4 — CID 91701301

IUPAC1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate
SMILESCCCCCCCOC(=O)/C=C/C(=O)OCC=C(C)C
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-12-19-15(17)9-10-16(18)20-13-11-14(2)3/h9-11H,4-8,12-13H2,1-3H3/b10-9+
InChIKeySSZSCSKJTBJWJH-MDZDMXLPSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds10

About 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate

1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate (PubChem CID 91701301) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate
PubChem CID91701301
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate
SMILESCCCCCCCOC(=O)/C=C/C(=O)OCC=C(C)C
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-12-19-15(17)9-10-16(18)20-13-11-14(2)3/h9-11H,4-8,12-13H2,1-3H3/b10-9+
InChIKeySSZSCSKJTBJWJH-MDZDMXLPSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
CID 91698054
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate (CID 91701301) is 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate is CCCCCCCOC(=O)/C=C/C(=O)OCC=C(C)C.
What is the InChIKey of 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate?
The InChIKey is SSZSCSKJTBJWJH-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-6-7-8-12-19-15(17)9-10-16(18)20-13-11-14(2)3/h9-11H,4-8,12-13H2,1-3H3/b10-9+.
What are the key properties of 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate?
1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate is sourced from PubChem (CID 91701301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).