[2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol

C21H40O3 — CID 14542125

IUPAC[2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCCC/C=C/CCCCCCCC1OCC(CO)O1
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-19-20(18-22)24-21/h9-10,20-22H,2-8,11-19H2,1H3/b10-9+
InChIKeyMFEIJHSKNDNTLA-MDZDMXLPSA-N
MW340.55 g/mol
LogP5.76
Rot. Bonds16

About [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol

[2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 14542125) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol
PubChem CID14542125
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name[2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCCC/C=C/CCCCCCCC1OCC(CO)O1
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-19-20(18-22)24-21/h9-10,20-22H,2-8,11-19H2,1H3/b10-9+
InChIKeyMFEIJHSKNDNTLA-MDZDMXLPSA-N
XLogP5.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.76
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

Selachyl alcohol
CID 5282282
Diglycerol, monoether with 9-octadecen-1-ol
CID 6437995
2-O-(9-Octadecenyl)glycerol
CID 10783536
1-O-(9Z-octadecenyl)-sn-glycerol
CID 53242580
2-[((Z)-Docos-13-enyl)oxy]-propane-1,3-diol
CID 44360582
2-[((Z)-Octadeca-9,12-dienyl)oxy]-propane-1,3-diol
CID 44360595
3-[(E)-octadec-9-enoxy]propane-1,2-diol
CID 5351510
1,2-Propanediol, 3-(3-hydroxy-2-(9-octadecen-1-yloxy)propoxy)-
CID 116980
(Z)-3-(2-Hydroxy-3-(9-octadecenyloxy)propoxy)propane-1,2-diol
CID 6437773
(2R)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol
CID 445189
(3R,4S,5R,6R,E)-4-(hexadec-7-enyloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-2,3,5-triol
CID 44408160
(2R,3R,4R,5R)-2-((R)-1,2-dihydroxyethyl)-5-(undec-10-enyloxy)-tetrahydrofuran-3,4-diol
CID 44442295

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol (CID 14542125) is [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol is CCCCCCCC/C=C/CCCCCCCC1OCC(CO)O1.
What is the InChIKey of [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is MFEIJHSKNDNTLA-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-23-19-20(18-22)24-21/h9-10,20-22H,2-8,11-19H2,1H3/b10-9+.
What are the key properties of [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol?
[2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 340.55 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 14542125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).