2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid

C20H36O4 — CID 174868733

IUPAC2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid
SMILESCCCCCCC(O)CCCCCCC=CC=C(OCC)C(=O)O
InChIInChI=1S/C20H36O4/c1-3-5-6-12-15-18(21)16-13-10-8-7-9-11-14-17-19(20(22)23)24-4-2/h11,14,17-18,21H,3-10,12-13,15-16H2,1-2H3,(H,22,23)
InChIKeySOJANYVUCUXTDG-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.22
Rot. Bonds16

About 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid

2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid (PubChem CID 174868733) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid.

Molecular Properties

Compound Name2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid
PubChem CID174868733
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid
SMILESCCCCCCC(O)CCCCCCC=CC=C(OCC)C(=O)O
InChIInChI=1S/C20H36O4/c1-3-5-6-12-15-18(21)16-13-10-8-7-9-11-14-17-19(20(22)23)24-4-2/h11,14,17-18,21H,3-10,12-13,15-16H2,1-2H3,(H,22,23)
InChIKeySOJANYVUCUXTDG-UHFFFAOYSA-N
XLogP5.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
acetic acid;(13E)-hexadeca-13,15-dien-6-ol
CID 175333798
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
octacos-21-en-10-ol
CID 163011476
14-hydroxyicos-2-enoic acid
CID 54225996
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
4-hydroxydocosa-9,13-dienoic acid
CID 139805405
(Z)-tetracos-6-en-10-ol
CID 168947717
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid?
The IUPAC name of 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid (CID 174868733) is 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid.
What is the SMILES notation for 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid?
The canonical SMILES for 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid is CCCCCCC(O)CCCCCCC=CC=C(OCC)C(=O)O.
What is the InChIKey of 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid?
The InChIKey is SOJANYVUCUXTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-6-12-15-18(21)16-13-10-8-7-9-11-14-17-19(20(22)23)24-4-2/h11,14,17-18,21H,3-10,12-13,15-16H2,1-2H3,(H,22,23).
What are the key properties of 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid?
2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-12-hydroxyoctadeca-2,4-dienoic acid is sourced from PubChem (CID 174868733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).