2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane

C21H38O2 — CID 90239417

IUPAC2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
SMILESC/C(=C\CCC1(C)OCCCO1)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C21H38O2/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)22-16-9-17-23-21/h12,14,18H,6-11,13,15-17H2,1-5H3/b19-12+,20-14+
InChIKeyDYOCZEZZQFFUAN-LCAIAVFMSA-N
MW322.53 g/mol
LogP6.42
Rot. Bonds10

About 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane

2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane (PubChem CID 90239417) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
PubChem CID90239417
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
SMILESC/C(=C\CCC1(C)OCCCO1)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C21H38O2/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)22-16-9-17-23-21/h12,14,18H,6-11,13,15-17H2,1-5H3/b19-12+,20-14+
InChIKeyDYOCZEZZQFFUAN-LCAIAVFMSA-N
XLogP6.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane?
The IUPAC name of 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane (CID 90239417) is 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane.
What is the SMILES notation for 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane?
The canonical SMILES for 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane is C/C(=C\CCC1(C)OCCCO1)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane?
The InChIKey is DYOCZEZZQFFUAN-LCAIAVFMSA-N. The full InChI is InChI=1S/C21H38O2/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)22-16-9-17-23-21/h12,14,18H,6-11,13,15-17H2,1-5H3/b19-12+,20-14+.
What are the key properties of 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane?
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane has a molecular weight of 322.53 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane is sourced from PubChem (CID 90239417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).