3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C20H32O2 — CID 5275512

IUPAC3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC=C(C)C
InChIInChI=1S/C20H32O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)15-20(21)22-14-13-17(3)4/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b18-11+,19-15+
InChIKeyHANFCYHBYAURNN-CFBAGHHKSA-N
MW304.47 g/mol
LogP5.91
Rot. Bonds9

About 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 5275512) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Name3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID5275512
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC=C(C)C
InChIInChI=1S/C20H32O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)15-20(21)22-14-13-17(3)4/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b18-11+,19-15+
InChIKeyHANFCYHBYAURNN-CFBAGHHKSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 5275512) is 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is HANFCYHBYAURNN-CFBAGHHKSA-N. The full InChI is InChI=1S/C20H32O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)15-20(21)22-14-13-17(3)4/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b18-11+,19-15+.
What are the key properties of 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 304.47 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 5275512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).