(E)-octadec-4-enedioic acid

C18H32O4 — CID 166071490

IUPAC(E)-octadec-4-enedioic acid
SMILESO=C(O)CC/C=C/CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h9,11H,1-8,10,12-16H2,(H,19,20)(H,21,22)/b11-9+
InChIKeySRYZEWMWGLJCGK-PKNBQFBNSA-N
MW312.45 g/mol
LogP5.17
Rot. Bonds16

About (E)-octadec-4-enedioic acid

(E)-octadec-4-enedioic acid (PubChem CID 166071490) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E)-octadec-4-enedioic acid.

Molecular Properties

Compound Name(E)-octadec-4-enedioic acid
PubChem CID166071490
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(E)-octadec-4-enedioic acid
SMILESO=C(O)CC/C=C/CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h9,11H,1-8,10,12-16H2,(H,19,20)(H,21,22)/b11-9+
InChIKeySRYZEWMWGLJCGK-PKNBQFBNSA-N
XLogP5.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-pentadec-4-enedioic acid
CID 156873655
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
(Z)-dodec-5-enedioic acid
CID 86751837
(4Z)-hexadeca-4,7,10-trienedioic acid
CID 86752598
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
15-hydroxypentadec-10-enoic acid
CID 165358734
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
nonadec-4-enoic acid
CID 56637756

Frequently Asked Questions

What is the IUPAC name of (E)-octadec-4-enedioic acid?
The IUPAC name of (E)-octadec-4-enedioic acid (CID 166071490) is (E)-octadec-4-enedioic acid.
What is the SMILES notation for (E)-octadec-4-enedioic acid?
The canonical SMILES for (E)-octadec-4-enedioic acid is O=C(O)CC/C=C/CCCCCCCCCCCCC(=O)O.
What is the InChIKey of (E)-octadec-4-enedioic acid?
The InChIKey is SRYZEWMWGLJCGK-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h9,11H,1-8,10,12-16H2,(H,19,20)(H,21,22)/b11-9+.
What are the key properties of (E)-octadec-4-enedioic acid?
(E)-octadec-4-enedioic acid has a molecular weight of 312.45 g/mol, XLogP of 5.17, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-4-enedioic acid is sourced from PubChem (CID 166071490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).