methyl (9E,11E)-hexadeca-9,11-dienoate

C17H30O2 — CID 175988172

IUPACmethyl (9E,11E)-hexadeca-9,11-dienoate
SMILESCCCC/C=C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h6-9H,3-5,10-16H2,1-2H3/b7-6+,9-8+
InChIKeyJNBOKXJSYUCZSJ-BLHCBFLLSA-N
MW266.43 g/mol
LogP5.19
Rot. Bonds12

About methyl (9E,11E)-hexadeca-9,11-dienoate

methyl (9E,11E)-hexadeca-9,11-dienoate (PubChem CID 175988172) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is methyl (9E,11E)-hexadeca-9,11-dienoate.

Molecular Properties

Compound Namemethyl (9E,11E)-hexadeca-9,11-dienoate
PubChem CID175988172
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Namemethyl (9E,11E)-hexadeca-9,11-dienoate
SMILESCCCC/C=C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h6-9H,3-5,10-16H2,1-2H3/b7-6+,9-8+
InChIKeyJNBOKXJSYUCZSJ-BLHCBFLLSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl hexadeca-9,11-dienoate
CID 71381501
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (E)-hexadec-11-enoate
CID 5364696
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-hexadec-12-enoate
CID 10978485

Frequently Asked Questions

What is the IUPAC name of methyl (9E,11E)-hexadeca-9,11-dienoate?
The IUPAC name of methyl (9E,11E)-hexadeca-9,11-dienoate (CID 175988172) is methyl (9E,11E)-hexadeca-9,11-dienoate.
What is the SMILES notation for methyl (9E,11E)-hexadeca-9,11-dienoate?
The canonical SMILES for methyl (9E,11E)-hexadeca-9,11-dienoate is CCCC/C=C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9E,11E)-hexadeca-9,11-dienoate?
The InChIKey is JNBOKXJSYUCZSJ-BLHCBFLLSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h6-9H,3-5,10-16H2,1-2H3/b7-6+,9-8+.
What are the key properties of methyl (9E,11E)-hexadeca-9,11-dienoate?
methyl (9E,11E)-hexadeca-9,11-dienoate has a molecular weight of 266.43 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,11E)-hexadeca-9,11-dienoate is sourced from PubChem (CID 175988172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).