methyl hexadeca-9,12-dienoate

C17H30O2 — CID 549033

IUPACmethyl hexadeca-9,12-dienoate
SMILESCCCC=CCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3
InChIKeyVYFSOVMGRZVLMP-UHFFFAOYSA-N
MW266.43 g/mol
LogP5.19
Rot. Bonds12

About methyl hexadeca-9,12-dienoate

methyl hexadeca-9,12-dienoate (PubChem CID 549033) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is methyl hexadeca-9,12-dienoate.

Molecular Properties

Compound Namemethyl hexadeca-9,12-dienoate
PubChem CID549033
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Namemethyl hexadeca-9,12-dienoate
SMILESCCCC=CCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3
InChIKeyVYFSOVMGRZVLMP-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (8Z,11Z,14Z)-octadeca-8,11,14-trienoate
CID 102177602
methyl (Z)-hexadec-12-enoate
CID 10978485
methyl icosa-8,11,14-trienoate
CID 519411
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl dodeca-6,9-dienoate
CID 123311078

Frequently Asked Questions

What is the IUPAC name of methyl hexadeca-9,12-dienoate?
The IUPAC name of methyl hexadeca-9,12-dienoate (CID 549033) is methyl hexadeca-9,12-dienoate.
What is the SMILES notation for methyl hexadeca-9,12-dienoate?
The canonical SMILES for methyl hexadeca-9,12-dienoate is CCCC=CCC=CCCCCCCCC(=O)OC.
What is the InChIKey of methyl hexadeca-9,12-dienoate?
The InChIKey is VYFSOVMGRZVLMP-UHFFFAOYSA-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/h5-6,8-9H,3-4,7,10-16H2,1-2H3.
What are the key properties of methyl hexadeca-9,12-dienoate?
methyl hexadeca-9,12-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 hexadeca-9,12-dienoate is sourced from PubChem (CID 549033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).