decanoic acid;octadec-9-enoic acid

C28H54O4 — CID 173212255

IUPACdecanoic acid;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C10H20O2/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/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12)
InChIKeyUKWIGEGTQKXANU-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.32
Rot. Bonds23

About decanoic acid;octadec-9-enoic acid

decanoic acid;octadec-9-enoic acid (PubChem CID 173212255) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is decanoic acid;octadec-9-enoic acid.

Molecular Properties

Compound Namedecanoic acid;octadec-9-enoic acid
PubChem CID173212255
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namedecanoic acid;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C10H20O2/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/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12)
InChIKeyUKWIGEGTQKXANU-UHFFFAOYSA-N
XLogP9.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.32
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

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
(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
icos-8-enoic acid
CID 53436342

Frequently Asked Questions

What is the IUPAC name of decanoic acid;octadec-9-enoic acid?
The IUPAC name of decanoic acid;octadec-9-enoic acid (CID 173212255) is decanoic acid;octadec-9-enoic acid.
What is the SMILES notation for decanoic acid;octadec-9-enoic acid?
The canonical SMILES for decanoic acid;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;octadec-9-enoic acid?
The InChIKey is UKWIGEGTQKXANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C10H20O2/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/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid;octadec-9-enoic acid?
decanoic acid;octadec-9-enoic acid has a molecular weight of 454.74 g/mol, XLogP of 9.32, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;octadec-9-enoic acid is sourced from PubChem (CID 173212255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).