(Z)-octadec-9-enoic acid;oxoiron

C18H34FeO3 — CID 87403080

IUPAC(Z)-octadec-9-enoic acid;oxoiron
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=[Fe]
InChIInChI=1S/C18H34O2.Fe.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);;/b10-9-;;
InChIKeyWACQFZWRPBGHHN-XXAVUKJNSA-N
MW354.31 g/mol
LogP5.99
Rot. Bonds15

About (Z)-octadec-9-enoic acid;oxoiron

(Z)-octadec-9-enoic acid;oxoiron (PubChem CID 87403080) has the molecular formula C18H34FeO3 and a molecular weight of 354.31 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;oxoiron.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;oxoiron
PubChem CID87403080
Molecular FormulaC18H34FeO3
Molecular Weight354.31 g/mol
Exact Mass354.19
IUPAC Name(Z)-octadec-9-enoic acid;oxoiron
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=[Fe]
InChIInChI=1S/C18H34O2.Fe.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);;/b10-9-;;
InChIKeyWACQFZWRPBGHHN-XXAVUKJNSA-N
XLogP5.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;oxoiron?
The IUPAC name of (Z)-octadec-9-enoic acid;oxoiron (CID 87403080) is (Z)-octadec-9-enoic acid;oxoiron.
What is the SMILES notation for (Z)-octadec-9-enoic acid;oxoiron?
The canonical SMILES for (Z)-octadec-9-enoic acid;oxoiron is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=[Fe].
What is the InChIKey of (Z)-octadec-9-enoic acid;oxoiron?
The InChIKey is WACQFZWRPBGHHN-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.Fe.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);;/b10-9-;;.
What are the key properties of (Z)-octadec-9-enoic acid;oxoiron?
(Z)-octadec-9-enoic acid;oxoiron has a molecular weight of 354.31 g/mol, XLogP of 5.99, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;oxoiron is sourced from PubChem (CID 87403080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).