methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate

C19H34O3 — CID 162935830

IUPACmethyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate
SMILESCCCCCCC/C(C)=C/[C@H](C/C=C/CCC(=O)OC)OC
InChIInChI=1S/C19H34O3/c1-5-6-7-8-10-13-17(2)16-18(21-3)14-11-9-12-15-19(20)22-4/h9,11,16,18H,5-8,10,12-15H2,1-4H3/b11-9+,17-16+/t18-/m0/s1
InChIKeyMCGZBWQJEOOXGB-AQPHEHPBSA-N
MW310.48 g/mol
LogP5.21
Rot. Bonds13

About methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate

methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate (PubChem CID 162935830) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate
PubChem CID162935830
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate
SMILESCCCCCCC/C(C)=C/[C@H](C/C=C/CCC(=O)OC)OC
InChIInChI=1S/C19H34O3/c1-5-6-7-8-10-13-17(2)16-18(21-3)14-11-9-12-15-19(20)22-4/h9,11,16,18H,5-8,10,12-15H2,1-4H3/b11-9+,17-16+/t18-/m0/s1
InChIKeyMCGZBWQJEOOXGB-AQPHEHPBSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate?
The IUPAC name of methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate (CID 162935830) is methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate.
What is the SMILES notation for methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate?
The canonical SMILES for methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate is CCCCCCC/C(C)=C/[C@H](C/C=C/CCC(=O)OC)OC.
What is the InChIKey of methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate?
The InChIKey is MCGZBWQJEOOXGB-AQPHEHPBSA-N. The full InChI is InChI=1S/C19H34O3/c1-5-6-7-8-10-13-17(2)16-18(21-3)14-11-9-12-15-19(20)22-4/h9,11,16,18H,5-8,10,12-15H2,1-4H3/b11-9+,17-16+/t18-/m0/s1.
What are the key properties of methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate?
methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate has a molecular weight of 310.48 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,7S,8E)-7-methoxy-9-methylhexadeca-4,8-dienoate is sourced from PubChem (CID 162935830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).