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

C24H46O3 — CID 13374781

IUPAC2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane
SMILESCCCCCCCC/C=C/CCCCCCCCOCC1COC(C)(C)O1
InChIInChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-22-26-24(2,3)27-23/h11-12,23H,4-10,13-22H2,1-3H3/b12-11+
InChIKeyONGCAPZNZXGPGB-VAWYXSNFSA-N
MW382.63 g/mol
LogP7.19
Rot. Bonds18

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

2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane (PubChem CID 13374781) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane
PubChem CID13374781
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane
SMILESCCCCCCCC/C=C/CCCCCCCCOCC1COC(C)(C)O1
InChIInChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-22-26-24(2,3)27-23/h11-12,23H,4-10,13-22H2,1-3H3/b12-11+
InChIKeyONGCAPZNZXGPGB-VAWYXSNFSA-N
XLogP7.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.19
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 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane (CID 13374781) is 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane is CCCCCCCC/C=C/CCCCCCCCOCC1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane?
The InChIKey is ONGCAPZNZXGPGB-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-22-26-24(2,3)27-23/h11-12,23H,4-10,13-22H2,1-3H3/b12-11+.
What are the key properties of 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane?
2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane has a molecular weight of 382.63 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[(E)-octadec-9-enoxy]methyl]-1,3-dioxolane is sourced from PubChem (CID 13374781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).