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

C36H66O4 — CID 139326839

IUPAC2-[(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
SMILESC/C(=C/CCC1(C)OCC(C)(C)CO1)CCCC(C)C.CC(C)=CCC/C(C)=C\CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C18H34O2.C18H32O2/c2*1-15(2)9-7-10-16(3)11-8-12-18(6)19-13-17(4,5)14-20-18/h11,15H,7-10,12-14H2,1-6H3;9,11H,7-8,10,12-14H2,1-6H3/b2*16-11-
InChIKeyUPPNKIIBLXILSM-INAVFROGSA-N
MW562.92 g/mol
LogP10.58
Rot. Bonds13

About 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

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 (PubChem CID 139326839) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139326839
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name2-[(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
SMILESC/C(=C/CCC1(C)OCC(C)(C)CO1)CCCC(C)C.CC(C)=CCC/C(C)=C\CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C18H34O2.C18H32O2/c2*1-15(2)9-7-10-16(3)11-8-12-18(6)19-13-17(4,5)14-20-18/h11,15H,7-10,12-14H2,1-6H3;9,11H,7-8,10,12-14H2,1-6H3/b2*16-11-
InChIKeyUPPNKIIBLXILSM-INAVFROGSA-N
XLogP10.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,5,5-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-1,3-dioxane
CID 123618737
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-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
2,5-dimethyl-2-[(Z)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
CID 90238999
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxole
CID 141403807
magnesium;3,7,11-trimethyldodeca-2,6-diene;dichloride
CID 174246815
ethane;2,5,5-trimethyl-2-(3-methylbutyl)-1,3-dioxane
CID 144504372
(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26-decaene
CID 163184444
(6E,8E,10E,12E,14E,16E,18Z,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene
CID 52941755
2-(4,8-dimethylnonyl)-2,5,5-trimethyl-1,3-dioxane
CID 90238889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C/CCC1(C)OCC(C)(C)CO1)CCCC(C)C.CC(C)=CCC/C(C)=C\CCC1(C)OCC(C)(C)CO1.
What is the InChIKey of 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?
The InChIKey is UPPNKIIBLXILSM-INAVFROGSA-N. The full InChI is InChI=1S/C18H34O2.C18H32O2/c2*1-15(2)9-7-10-16(3)11-8-12-18(6)19-13-17(4,5)14-20-18/h11,15H,7-10,12-14H2,1-6H3;9,11H,7-8,10,12-14H2,1-6H3/b2*16-11-.
What are the key properties of 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?
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 has a molecular weight of 562.92 g/mol, XLogP of 10.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139326839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).