2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

C19H34O2 — CID 14923836

IUPAC2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OCC(C)C
InChIInChI=1S/C19H34O2/c1-15(2)9-7-10-17(5)11-8-12-18(6)13-19(20)21-14-16(3)4/h8,12-13,15-17H,7,9-11,14H2,1-6H3/b12-8+,18-13+
InChIKeyHJOBXJBLSHMRJU-NQSLGWDZSA-N
MW294.48 g/mol
LogP5.54
Rot. Bonds10

About 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate

2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 14923836) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Name2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID14923836
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OCC(C)C
InChIInChI=1S/C19H34O2/c1-15(2)9-7-10-17(5)11-8-12-18(6)13-19(20)21-14-16(3)4/h8,12-13,15-17H,7,9-11,14H2,1-6H3/b12-8+,18-13+
InChIKeyHJOBXJBLSHMRJU-NQSLGWDZSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 14923836) is 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CC(/C=C/CC(C)CCCC(C)C)=C\C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is HJOBXJBLSHMRJU-NQSLGWDZSA-N. The full InChI is InChI=1S/C19H34O2/c1-15(2)9-7-10-17(5)11-8-12-18(6)13-19(20)21-14-16(3)4/h8,12-13,15-17H,7,9-11,14H2,1-6H3/b12-8+,18-13+.
What are the key properties of 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 14923836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).