1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate

C17H28O4 — CID 91698054

IUPAC1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
SMILESC=CCOC(=O)/C=C/C(=O)OCCCCCCCCCC
InChIInChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-11-15-21-17(19)13-12-16(18)20-14-4-2/h4,12-13H,2-3,5-11,14-15H2,1H3/b13-12+
InChIKeyUANCZAHJGYHKHJ-OUKQBFOZSA-N
MW296.41 g/mol
LogP3.96
Rot. Bonds13

About 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate

1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate (PubChem CID 91698054) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
PubChem CID91698054
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
SMILESC=CCOC(=O)/C=C/C(=O)OCCCCCCCCCC
InChIInChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-11-15-21-17(19)13-12-16(18)20-14-4-2/h4,12-13H,2-3,5-11,14-15H2,1H3/b13-12+
InChIKeyUANCZAHJGYHKHJ-OUKQBFOZSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.96
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

diheptyl but-2-enedioate;ethene
CID 173308008
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
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate?
The IUPAC name of 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate (CID 91698054) is 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate is C=CCOC(=O)/C=C/C(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate?
The InChIKey is UANCZAHJGYHKHJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-6-7-8-9-10-11-15-21-17(19)13-12-16(18)20-14-4-2/h4,12-13H,2-3,5-11,14-15H2,1H3/b13-12+.
What are the key properties of 1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate?
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate has a molecular weight of 296.41 g/mol, XLogP of 3.96, 13 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-prop-2-enyl (E)-but-2-enedioate is sourced from PubChem (CID 91698054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).