methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate

C19H34O2 — CID 10891737

IUPACmethyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate
SMILESCCCCCCCCCC[C@H](C)/C=C(C)/C=C/C(=O)OC
InChIInChI=1S/C19H34O2/c1-5-6-7-8-9-10-11-12-13-17(2)16-18(3)14-15-19(20)21-4/h14-17H,5-13H2,1-4H3/b15-14+,18-16+/t17-/m0/s1
InChIKeyVXPTXRWPFJYJDX-VRLPKRMESA-N
MW294.48 g/mol
LogP5.83
Rot. Bonds12

About methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate

methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate (PubChem CID 10891737) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate
PubChem CID10891737
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namemethyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate
SMILESCCCCCCCCCC[C@H](C)/C=C(C)/C=C/C(=O)OC
InChIInChI=1S/C19H34O2/c1-5-6-7-8-9-10-11-12-13-17(2)16-18(3)14-15-19(20)21-4/h14-17H,5-13H2,1-4H3/b15-14+,18-16+/t17-/m0/s1
InChIKeyVXPTXRWPFJYJDX-VRLPKRMESA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,6S)-4,6-dimethylhexadeca-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate (CID 10891737) is methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate is CCCCCCCCCC[C@H](C)/C=C(C)/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate?
The InChIKey is VXPTXRWPFJYJDX-VRLPKRMESA-N. The full InChI is InChI=1S/C19H34O2/c1-5-6-7-8-9-10-11-12-13-17(2)16-18(3)14-15-19(20)21-4/h14-17H,5-13H2,1-4H3/b15-14+,18-16+/t17-/m0/s1.
What are the key properties of methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate?
methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate is sourced from PubChem (CID 10891737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).