(3E,9E,17E)-icosa-3,9,17-trienoic acid

C20H34O2 — CID 166679790

IUPAC(3E,9E,17E)-icosa-3,9,17-trienoic acid
SMILESCC/C=C/CCCCCC/C=C/CCCC/C=C/CC(=O)O
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,11-12,17-18H,2,5-10,13-16,19H2,1H3,(H,21,22)/b4-3+,12-11+,18-17+
InChIKeyVPJSKNVGNWNMCH-YUYBBPHKSA-N
MW306.49 g/mol
LogP6.44
Rot. Bonds15

About (3E,9E,17E)-icosa-3,9,17-trienoic acid

(3E,9E,17E)-icosa-3,9,17-trienoic acid (PubChem CID 166679790) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3E,9E,17E)-icosa-3,9,17-trienoic acid.

Molecular Properties

Compound Name(3E,9E,17E)-icosa-3,9,17-trienoic acid
PubChem CID166679790
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3E,9E,17E)-icosa-3,9,17-trienoic acid
SMILESCC/C=C/CCCCCC/C=C/CCCC/C=C/CC(=O)O
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,11-12,17-18H,2,5-10,13-16,19H2,1H3,(H,21,22)/b4-3+,12-11+,18-17+
InChIKeyVPJSKNVGNWNMCH-YUYBBPHKSA-N
XLogP6.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.44
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

icosa-3,11,17-trienoic acid
CID 162425893
icosa-4,11,17-trienoic acid
CID 159256769
(3E)-hexadeca-3,14-dienoic acid
CID 175109549
(3E,6E,14E)-icosa-3,6,14-trienoic acid
CID 166679745
(3Z,6Z)-hexadeca-3,6-dienoic acid
CID 87941729
(3E,11E,14E)-icosa-3,11,14-trienoic acid
CID 23220132
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
acetic acid;(Z)-dec-3-ene
CID 174912778
icosa-2,17-dienoic acid
CID 173056389
(3E,16E)-nonadeca-3,16-diene
CID 157471321
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160

Frequently Asked Questions

What is the IUPAC name of (3E,9E,17E)-icosa-3,9,17-trienoic acid?
The IUPAC name of (3E,9E,17E)-icosa-3,9,17-trienoic acid (CID 166679790) is (3E,9E,17E)-icosa-3,9,17-trienoic acid.
What is the SMILES notation for (3E,9E,17E)-icosa-3,9,17-trienoic acid?
The canonical SMILES for (3E,9E,17E)-icosa-3,9,17-trienoic acid is CC/C=C/CCCCCC/C=C/CCCC/C=C/CC(=O)O.
What is the InChIKey of (3E,9E,17E)-icosa-3,9,17-trienoic acid?
The InChIKey is VPJSKNVGNWNMCH-YUYBBPHKSA-N. The full InChI is InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,11-12,17-18H,2,5-10,13-16,19H2,1H3,(H,21,22)/b4-3+,12-11+,18-17+.
What are the key properties of (3E,9E,17E)-icosa-3,9,17-trienoic acid?
(3E,9E,17E)-icosa-3,9,17-trienoic acid has a molecular weight of 306.49 g/mol, XLogP of 6.44, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9E,17E)-icosa-3,9,17-trienoic acid is sourced from PubChem (CID 166679790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).