methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate

C17H28O3 — CID 66558754

IUPACmethyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
SMILESCOC(=O)CCCCC/C=C\C/C=C\C/C=C\CCO
InChIInChI=1S/C17H28O3/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h3-6,10,12,18H,2,7-9,11,13-16H2,1H3/b5-3-,6-4-,12-10-
InChIKeyNRIAOUUKYXWMDI-OFROGHSZSA-N
MW280.41 g/mol
LogP3.94
Rot. Bonds12

About methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate

methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate (PubChem CID 66558754) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate.

Molecular Properties

Compound Namemethyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
PubChem CID66558754
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
SMILESCOC(=O)CCCCC/C=C\C/C=C\C/C=C\CCO
InChIInChI=1S/C17H28O3/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h3-6,10,12,18H,2,7-9,11,13-16H2,1H3/b5-3-,6-4-,12-10-
InChIKeyNRIAOUUKYXWMDI-OFROGHSZSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
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 (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate?
The IUPAC name of methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate (CID 66558754) is methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate.
What is the SMILES notation for methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate?
The canonical SMILES for methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate is COC(=O)CCCCC/C=C\C/C=C\C/C=C\CCO.
What is the InChIKey of methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate?
The InChIKey is NRIAOUUKYXWMDI-OFROGHSZSA-N. The full InChI is InChI=1S/C17H28O3/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h3-6,10,12,18H,2,7-9,11,13-16H2,1H3/b5-3-,6-4-,12-10-.
What are the key properties of methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate?
methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate has a molecular weight of 280.41 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate is sourced from PubChem (CID 66558754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).