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

C16H28O2 — CID 21437525

IUPACmethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C16H28O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h7,11-14H,6,8-10H2,1-5H3/b11-7+,15-12+
InChIKeyUWUCKVMJFRMXLT-XLMIDGIWSA-N
MW252.40 g/mol
LogP4.51
Rot. Bonds8

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

methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 21437525) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID21437525
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namemethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C16H28O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h7,11-14H,6,8-10H2,1-5H3/b11-7+,15-12+
InChIKeyUWUCKVMJFRMXLT-XLMIDGIWSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.51
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 methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 21437525) is methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is COC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C.
What is the InChIKey of methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is UWUCKVMJFRMXLT-XLMIDGIWSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h7,11-14H,6,8-10H2,1-5H3/b11-7+,15-12+.
What are the key properties of methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 252.40 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).