(1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol

C21H34O2 — CID 140553855

IUPAC(1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)OC
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h12-20,22H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20-
InChIKeyAYAQIZZDQBDEEA-JEGVGDBXSA-N
MW318.50 g/mol
LogP6.79
Rot. Bonds14

About (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol

(1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol (PubChem CID 140553855) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol.

Molecular Properties

Compound Name(1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol
PubChem CID140553855
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)OC
InChIInChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h12-20,22H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20-
InChIKeyAYAQIZZDQBDEEA-JEGVGDBXSA-N
XLogP6.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol
CID 140553843
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
N-methyltetradeca-2,4-dienamide
CID 123476396
N-methylhexadeca-2,4-dienamide
CID 123429480
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
(1E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 173206740
(1E,3E,5E)-pentadeca-1,3,5-trien-1-ol
CID 18352229
(1E,3E,5Z)-octadeca-1,3,5-trien-1-ol
CID 90419850
(1E,3E,5E,7Z,9Z,11E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 87558928
(1E)-octadeca-1,3,5-trien-1-ol
CID 175012248
(2E,4Z)-N-methyldeca-2,4-dienamide
CID 87311130

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol?
The IUPAC name of (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol (CID 140553855) is (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol.
What is the SMILES notation for (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol?
The canonical SMILES for (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)OC.
What is the InChIKey of (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol?
The InChIKey is AYAQIZZDQBDEEA-JEGVGDBXSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h12-20,22H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20-.
What are the key properties of (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol?
(1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol has a molecular weight of 318.50 g/mol, XLogP of 6.79, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol is sourced from PubChem (CID 140553855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).