2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane

C42H80O2 — CID 58069714

IUPAC2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCC)O1
InChIInChI=1S/C42H80O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-41(44-42)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13,15,19,21,41H,4-12,14,16-18,20,22-40H2,1-3H3/b15-13-,21-19-
InChIKeyFZAKXDXQMRNGQB-RYKNKZFFSA-N
MW617.10 g/mol
LogP14.75
Rot. Bonds34

About 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane

2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane (PubChem CID 58069714) has the molecular formula C42H80O2 and a molecular weight of 617.10 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane
PubChem CID58069714
Molecular FormulaC42H80O2
Molecular Weight617.10 g/mol
Exact Mass616.62
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCC)O1
InChIInChI=1S/C42H80O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-41(44-42)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13,15,19,21,41H,4-12,14,16-18,20,22-40H2,1-3H3/b15-13-,21-19-
InChIKeyFZAKXDXQMRNGQB-RYKNKZFFSA-N
XLogP14.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane with MolForge

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Related Compounds

(9Z,9'Z,9''Z)-1,1',1''-(1,2,3-Propanetriyltris(oxy))tris(9-octadecene)
CID 15569658
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
1,2-Dipalmityl-3-oleyl-rac-glycerol
CID 129724439
(z,z)-6,9-Heneicosadien-11-one ethylene ketal
CID 129866832

Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane?
The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane (CID 58069714) is 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane.
What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane?
The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OCC(CCC)O1.
What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane?
The InChIKey is FZAKXDXQMRNGQB-RYKNKZFFSA-N. The full InChI is InChI=1S/C42H80O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-41(44-42)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13,15,19,21,41H,4-12,14,16-18,20,22-40H2,1-3H3/b15-13-,21-19-.
What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane?
2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane has a molecular weight of 617.10 g/mol, XLogP of 14.75, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4-propyl-1,3-dioxolane is sourced from PubChem (CID 58069714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).