3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate

C20H32O2 — CID 54561320

IUPAC3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C20H32O2/c1-7-19(6)20(21)22-15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,10,12,14H,8-9,11,13,15H2,1-6H3
InChIKeyZQSYUKGQHFNSQZ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.91
Rot. Bonds9

About 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate

3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate (PubChem CID 54561320) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate
PubChem CID54561320
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C20H32O2/c1-7-19(6)20(21)22-15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,10,12,14H,8-9,11,13,15H2,1-6H3
InChIKeyZQSYUKGQHFNSQZ-UHFFFAOYSA-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 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate (CID 54561320) is 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate?
The InChIKey is ZQSYUKGQHFNSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-19(6)20(21)22-15-14-18(5)13-9-12-17(4)11-8-10-16(2)3/h7,10,12,14H,8-9,11,13,15H2,1-6H3.
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate?
3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate 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 3,7,11-trimethyldodeca-2,6,10-trienyl 2-methylbut-2-enoate is sourced from PubChem (CID 54561320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).