formaldehyde;octadec-9-enoic acid

C19H36O3 — CID 159210703

IUPACformaldehyde;octadec-9-enoic acid
SMILESC=O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.CH2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);1H2
InChIKeyKQLOFTPPBSLSOG-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.92
Rot. Bonds15

About formaldehyde;octadec-9-enoic acid

formaldehyde;octadec-9-enoic acid (PubChem CID 159210703) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is formaldehyde;octadec-9-enoic acid.

Molecular Properties

Compound Nameformaldehyde;octadec-9-enoic acid
PubChem CID159210703
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Nameformaldehyde;octadec-9-enoic acid
SMILESC=O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.CH2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);1H2
InChIKeyKQLOFTPPBSLSOG-UHFFFAOYSA-N
XLogP5.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
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

ethene;octadec-9-enoic acid
CID 173100265
(E)-hexadec-8-enoic acid
CID 6430788
triacont-6-enoic acid
CID 169276816
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

Frequently Asked Questions

What is the IUPAC name of formaldehyde;octadec-9-enoic acid?
The IUPAC name of formaldehyde;octadec-9-enoic acid (CID 159210703) is formaldehyde;octadec-9-enoic acid.
What is the SMILES notation for formaldehyde;octadec-9-enoic acid?
The canonical SMILES for formaldehyde;octadec-9-enoic acid is C=O.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of formaldehyde;octadec-9-enoic acid?
The InChIKey is KQLOFTPPBSLSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.CH2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);1H2.
What are the key properties of formaldehyde;octadec-9-enoic acid?
formaldehyde;octadec-9-enoic acid has a molecular weight of 312.49 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;octadec-9-enoic acid is sourced from PubChem (CID 159210703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).