4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane

C22H42O3 — CID 91701499

IUPAC4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCC/C=C/CCCCCCCCOCC1COC(C)(C)O1
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-20-24-22(2,3)25-21/h9-10,21H,4-8,11-20H2,1-3H3/b10-9+
InChIKeyGUBGTFOWTBUJOY-MDZDMXLPSA-N
MW354.58 g/mol
LogP6.41
Rot. Bonds16

About 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 91701499) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID91701499
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCC/C=C/CCCCCCCCOCC1COC(C)(C)O1
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-20-24-22(2,3)25-21/h9-10,21H,4-8,11-20H2,1-3H3/b10-9+
InChIKeyGUBGTFOWTBUJOY-MDZDMXLPSA-N
XLogP6.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
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

Oxirane, 2-(((9Z)-9-octadecen-1-yloxy)methyl)-
CID 6435878
(9Z,9'Z,9''Z)-1,1',1''-(1,2,3-Propanetriyltris(oxy))tris(9-octadecene)
CID 15569658
Octadec-9-enyl glycidyl ether
CID 62165
8-Tetradecyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 11313705
4(5-Hexenyl)-2,2-dimethyl-1,3-dioxolane
CID 11458097
Non-8-en-2-one ethylene ketal
CID 25186484
1-[2,3-Bis(octadec-9-enoxy)propoxy]octadec-9-ene
CID 53951145
tert-butyl [(2S,3S,5S)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] carbonate
CID 56647419
1,3-Distearyl-2-oleyl glycerol
CID 87620239
1,2-Dioleyl-3-stearyl-rac-glycerol
CID 87632919
1,2-Distearyl-3-oleyl glycerol
CID 87633261
1,3-Dipalmityl-2-oleylglycerol
CID 88505359

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane (CID 91701499) is 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane is CCCCCC/C=C/CCCCCCCCOCC1COC(C)(C)O1.
What is the InChIKey of 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is GUBGTFOWTBUJOY-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-20-24-22(2,3)25-21/h9-10,21H,4-8,11-20H2,1-3H3/b10-9+.
What are the key properties of 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 354.58 g/mol, XLogP of 6.41, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-hexadec-9-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 91701499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).