methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate

C19H34O2 — CID 134916694

IUPACmethyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate
SMILESCOC(=O)C(C)/C(C)=C(\C)C(C)CC(C)CCC=C(C)C
InChIInChI=1S/C19H34O2/c1-13(2)10-9-11-14(3)12-15(4)16(5)17(6)18(7)19(20)21-8/h10,14-15,18H,9,11-12H2,1-8H3/b17-16+
InChIKeyCAKXNRBBLLYWJO-WUKNDPDISA-N
MW294.48 g/mol
LogP5.54
Rot. Bonds8

About methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate

methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate (PubChem CID 134916694) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate.

Molecular Properties

Compound Namemethyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate
PubChem CID134916694
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namemethyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate
SMILESCOC(=O)C(C)/C(C)=C(\C)C(C)CC(C)CCC=C(C)C
InChIInChI=1S/C19H34O2/c1-13(2)10-9-11-14(3)12-15(4)16(5)17(6)18(7)19(20)21-8/h10,14-15,18H,9,11-12H2,1-8H3/b17-16+
InChIKeyCAKXNRBBLLYWJO-WUKNDPDISA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.54
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 methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate?
The IUPAC name of methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate (CID 134916694) is methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate.
What is the SMILES notation for methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate?
The canonical SMILES for methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate is COC(=O)C(C)/C(C)=C(\C)C(C)CC(C)CCC=C(C)C.
What is the InChIKey of methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate?
The InChIKey is CAKXNRBBLLYWJO-WUKNDPDISA-N. The full InChI is InChI=1S/C19H34O2/c1-13(2)10-9-11-14(3)12-15(4)16(5)17(6)18(7)19(20)21-8/h10,14-15,18H,9,11-12H2,1-8H3/b17-16+.
What are the key properties of methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate?
methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-2,3,4,5,7,11-hexamethyldodeca-3,10-dienoate is sourced from PubChem (CID 134916694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).