1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol

C27H50O3 — CID 163260152

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol
SMILESC=C/C=C(\C=C)OCC(O)COCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-24-26(28)25-30-27(6-3)22-5-2/h5-6,22,26,28H,2-4,7-21,23-25H2,1H3/b27-22+
InChIKeyIBYZMDJYWHVPDB-HPNDGRJYSA-N
MW422.69 g/mol
LogP7.90
Rot. Bonds24

About 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol

1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol (PubChem CID 163260152) has the molecular formula C27H50O3 and a molecular weight of 422.69 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol
PubChem CID163260152
Molecular FormulaC27H50O3
Molecular Weight422.69 g/mol
Exact Mass422.38
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol
SMILESC=C/C=C(\C=C)OCC(O)COCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-24-26(28)25-30-27(6-3)22-5-2/h5-6,22,26,28H,2-4,7-21,23-25H2,1H3/b27-22+
InChIKeyIBYZMDJYWHVPDB-HPNDGRJYSA-N
XLogP7.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 57.90
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
CID 101028718
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
1-amino-3-heptoxypropan-2-ol
CID 43128013
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-octoxydecan-2-ol
CID 57119039
1-fluoro-3-nonoxypropan-2-ol
CID 139708466

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol (CID 163260152) is 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol is C=C/C=C(\C=C)OCC(O)COCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol?
The InChIKey is IBYZMDJYWHVPDB-HPNDGRJYSA-N. The full InChI is InChI=1S/C27H50O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-24-26(28)25-30-27(6-3)22-5-2/h5-6,22,26,28H,2-4,7-21,23-25H2,1H3/b27-22+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol?
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol has a molecular weight of 422.69 g/mol, XLogP of 7.90, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol is sourced from PubChem (CID 163260152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).