decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid

C36H70O6 — CID 160959811

IUPACdecanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C10H20O2.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10)/b10-9-;;
InChIKeySWWFRSCRRMOJEM-XXAVUKJNSA-N
MW598.95 g/mol
LogP11.75
Rot. Bonds29

About decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid

decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid (PubChem CID 160959811) has the molecular formula C36H70O6 and a molecular weight of 598.95 g/mol. Its IUPAC name is decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid.

Molecular Properties

Compound Namedecanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
PubChem CID160959811
Molecular FormulaC36H70O6
Molecular Weight598.95 g/mol
Exact Mass598.52
IUPAC Namedecanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C10H20O2.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10)/b10-9-;;
InChIKeySWWFRSCRRMOJEM-XXAVUKJNSA-N
XLogP11.75
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
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
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
The IUPAC name of decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid (CID 160959811) is decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid.
What is the SMILES notation for decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
The canonical SMILES for decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid is CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
The InChIKey is SWWFRSCRRMOJEM-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C10H20O2.C8H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10)/b10-9-;;.
What are the key properties of decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid?
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid has a molecular weight of 598.95 g/mol, XLogP of 11.75, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid is sourced from PubChem (CID 160959811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).