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

C23H38O2 — CID 140553843

IUPAC(1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C\O)OCCC
InChIInChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h13-20,22,24H,3-12,21H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,23-22+
InChIKeyYYHROXDCFGNIOV-NQWBYDKGSA-N
MW346.56 g/mol
LogP7.57
Rot. Bonds16

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

(1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol (PubChem CID 140553843) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol.

Molecular Properties

Compound Name(1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol
PubChem CID140553843
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C\O)OCCC
InChIInChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h13-20,22,24H,3-12,21H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,23-22+
InChIKeyYYHROXDCFGNIOV-NQWBYDKGSA-N
XLogP7.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.57
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

(1Z,3E,5E,7E,9E)-2-methoxyicosa-1,3,5,7,9-pentaen-1-ol
CID 140553855
propyl dodeca-2,4-dienoate
CID 91204454
propyl octadeca-2,4-dienoate
CID 87964592
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
(1E,3E,5E)-pentadeca-1,3,5-trien-1-ol
CID 18352229
(1E,3E,5E,7Z,9Z,11E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 87558928
(1E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 173206740
(1E,3E,5Z)-octadeca-1,3,5-trien-1-ol
CID 90419850
(1E)-octadeca-1,3,5-trien-1-ol
CID 175012248
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
pentadeca-3,5,7-trien-2-one
CID 91106763

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol?
The IUPAC name of (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol (CID 140553843) is (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol.
What is the SMILES notation for (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol?
The canonical SMILES for (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C\O)OCCC.
What is the InChIKey of (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol?
The InChIKey is YYHROXDCFGNIOV-NQWBYDKGSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h13-20,22,24H,3-12,21H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,23-22+.
What are the key properties of (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol?
(1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol has a molecular weight of 346.56 g/mol, XLogP of 7.57, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E,9E)-2-propoxyicosa-1,3,5,7,9-pentaen-1-ol is sourced from PubChem (CID 140553843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).