1-hexadecoxy-3-prop-2-enoxypropan-2-ol

C22H44O3 — CID 86103577

IUPAC1-hexadecoxy-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21-22(23)20-24-18-4-2/h4,22-23H,2-3,5-21H2,1H3
InChIKeyVOHLPAOBOYUOOU-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.05
Rot. Bonds21

About 1-hexadecoxy-3-prop-2-enoxypropan-2-ol

1-hexadecoxy-3-prop-2-enoxypropan-2-ol (PubChem CID 86103577) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-hexadecoxy-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-hexadecoxy-3-prop-2-enoxypropan-2-ol
PubChem CID86103577
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name1-hexadecoxy-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21-22(23)20-24-18-4-2/h4,22-23H,2-3,5-21H2,1H3
InChIKeyVOHLPAOBOYUOOU-UHFFFAOYSA-N
XLogP6.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
CID 101028718
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
dodecakis(hex-1-ene);3-pentoxypropane-1,2-diol
CID 174793085
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-fluoro-3-nonoxypropan-2-ol
CID 139708466
1-octoxydecan-2-ol
CID 57119039
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxy-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-hexadecoxy-3-prop-2-enoxypropan-2-ol (CID 86103577) is 1-hexadecoxy-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-hexadecoxy-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-hexadecoxy-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)COCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-hexadecoxy-3-prop-2-enoxypropan-2-ol?
The InChIKey is VOHLPAOBOYUOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21-22(23)20-24-18-4-2/h4,22-23H,2-3,5-21H2,1H3.
What are the key properties of 1-hexadecoxy-3-prop-2-enoxypropan-2-ol?
1-hexadecoxy-3-prop-2-enoxypropan-2-ol has a molecular weight of 356.59 g/mol, XLogP of 6.05, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 86103577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).