ethene;octadec-9-enoic acid

C20H38O2 — CID 173100265

IUPACethene;octadec-9-enoic acid
SMILESC=C.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C2H4/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);1-2H2
InChIKeyPXFOUACPROHHPK-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.91
Rot. Bonds15

About ethene;octadec-9-enoic acid

ethene;octadec-9-enoic acid (PubChem CID 173100265) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethene;octadec-9-enoic acid.

Molecular Properties

Compound Nameethene;octadec-9-enoic acid
PubChem CID173100265
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethene;octadec-9-enoic acid
SMILESC=C.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C2H4/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);1-2H2
InChIKeyPXFOUACPROHHPK-UHFFFAOYSA-N
XLogP6.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

formaldehyde;octadec-9-enoic acid
CID 159210703
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
(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
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(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 ethene;octadec-9-enoic acid?
The IUPAC name of ethene;octadec-9-enoic acid (CID 173100265) is ethene;octadec-9-enoic acid.
What is the SMILES notation for ethene;octadec-9-enoic acid?
The canonical SMILES for ethene;octadec-9-enoic acid is C=C.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of ethene;octadec-9-enoic acid?
The InChIKey is PXFOUACPROHHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C2H4/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);1-2H2.
What are the key properties of ethene;octadec-9-enoic acid?
ethene;octadec-9-enoic acid has a molecular weight of 310.52 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;octadec-9-enoic acid is sourced from PubChem (CID 173100265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).