2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane

C22H40O2 — CID 90239404

IUPAC2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane
SMILESC/C(=C\CCC1(C)OC(C)C(C)O1)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C22H40O2/c1-17(2)11-8-12-18(3)13-9-14-19(4)15-10-16-22(7)23-20(5)21(6)24-22/h13,15,17,20-21H,8-12,14,16H2,1-7H3/b18-13+,19-15+
InChIKeyXOKSBPBRNOOVJF-HQSZAHFGSA-N
MW336.56 g/mol
LogP6.81
Rot. Bonds10

About 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane

2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane (PubChem CID 90239404) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane
PubChem CID90239404
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane
SMILESC/C(=C\CCC1(C)OC(C)C(C)O1)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C22H40O2/c1-17(2)11-8-12-18(3)13-9-14-19(4)15-10-16-22(7)23-20(5)21(6)24-22/h13,15,17,20-21H,8-12,14,16H2,1-7H3/b18-13+,19-15+
InChIKeyXOKSBPBRNOOVJF-HQSZAHFGSA-N
XLogP6.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane with MolForge

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Related Compounds

2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
CID 90239417
2-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,5,5-trimethyl-1,3-dioxane;2-[(Z)-4,8-dimethylnon-3-enyl]-2,5,5-trimethyl-1,3-dioxane
CID 139326839
2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
CID 90238999
magnesium;3,7,11-trimethyldodeca-2,6-diene;dichloride
CID 174246815
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
1-chloro-4,8-dimethylnon-3-ene
CID 83163373
6,10-dimethylundec-5-en-2-ol
CID 57253097
(Z)-N,4,8-trimethylnon-3-en-1-amine
CID 83162608
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425
3,7,11-trimethyldodeca-1,2,6-trien-1-ol
CID 176539345
(E)-4,8-dimethylnon-3-ene
CID 22743489
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane?
The IUPAC name of 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane (CID 90239404) is 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane.
What is the SMILES notation for 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane?
The canonical SMILES for 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane is C/C(=C\CCC1(C)OC(C)C(C)O1)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane?
The InChIKey is XOKSBPBRNOOVJF-HQSZAHFGSA-N. The full InChI is InChI=1S/C22H40O2/c1-17(2)11-8-12-18(3)13-9-14-19(4)15-10-16-22(7)23-20(5)21(6)24-22/h13,15,17,20-21H,8-12,14,16H2,1-7H3/b18-13+,19-15+.
What are the key properties of 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane?
2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane has a molecular weight of 336.56 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane is sourced from PubChem (CID 90239404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).