2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane

C22H42O2 — CID 90238999

IUPAC2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
SMILESC/C(=C/CCC1(C)OCC(C)CO1)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-22(6)23-16-21(5)17-24-22/h14,18-19,21H,7-13,15-17H2,1-6H3/b20-14-
InChIKeyQQYHNDKKDMJCRH-ZHZULCJRSA-N
MW338.58 g/mol
LogP6.74
Rot. Bonds11

About 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane

2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane (PubChem CID 90238999) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
PubChem CID90238999
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
SMILESC/C(=C/CCC1(C)OCC(C)CO1)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-22(6)23-16-21(5)17-24-22/h14,18-19,21H,7-13,15-17H2,1-6H3/b20-14-
InChIKeyQQYHNDKKDMJCRH-ZHZULCJRSA-N
XLogP6.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
CID 90239417
2,4,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxolane
CID 90239404
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
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
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425
CID 160640482
CID 160640482
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol
CID 70872745
(E)-5,9,13,17-tetramethyl-1-nitrosooctadec-4-ene
CID 88939219

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
The IUPAC name of 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane (CID 90238999) is 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
The canonical SMILES for 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane is C/C(=C/CCC1(C)OCC(C)CO1)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
The InChIKey is QQYHNDKKDMJCRH-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-22(6)23-16-21(5)17-24-22/h14,18-19,21H,7-13,15-17H2,1-6H3/b20-14-.
What are the key properties of 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane has a molecular weight of 338.58 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane is sourced from PubChem (CID 90238999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).