[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate

C20H34O2 — CID 56935988

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(C)C
InChIInChI=1S/C20H34O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-22-20(21)15-17(3)4/h9,11,13,17H,7-8,10,12,14-15H2,1-6H3/b18-11+,19-13+
InChIKeyBZQKWZWRJMKCNP-NWLVNBMCSA-N
MW306.49 g/mol
LogP5.99
Rot. Bonds10

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate (PubChem CID 56935988) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate
PubChem CID56935988
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(C)C
InChIInChI=1S/C20H34O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-22-20(21)15-17(3)4/h9,11,13,17H,7-8,10,12,14-15H2,1-6H3/b18-11+,19-13+
InChIKeyBZQKWZWRJMKCNP-NWLVNBMCSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.99
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 [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate (CID 56935988) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(C)C.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate?
The InChIKey is BZQKWZWRJMKCNP-NWLVNBMCSA-N. The full InChI is InChI=1S/C20H34O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-22-20(21)15-17(3)4/h9,11,13,17H,7-8,10,12,14-15H2,1-6H3/b18-11+,19-13+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate has a molecular weight of 306.49 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-methylbutanoate is sourced from PubChem (CID 56935988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).