methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate

C16H22O3 — CID 5458230

IUPACmethyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)/C=C/C=C/C=C/C=C/C=C/C(C)C(C)O
InChIInChI=1S/C16H22O3/c1-14(15(2)17)12-10-8-6-4-5-7-9-11-13-16(18)19-3/h4-15,17H,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+
InChIKeyRTLDAXANMZXTJE-RNZQGQJQSA-N
MW262.35 g/mol
LogP2.96
Rot. Bonds7

About methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate

methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate (PubChem CID 5458230) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
PubChem CID5458230
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
SMILESCOC(=O)/C=C/C=C/C=C/C=C/C=C/C(C)C(C)O
InChIInChI=1S/C16H22O3/c1-14(15(2)17)12-10-8-6-4-5-7-9-11-13-16(18)19-3/h4-15,17H,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+
InChIKeyRTLDAXANMZXTJE-RNZQGQJQSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate with MolForge

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Related Compounds

dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-7-hydroxy-9-(methoxymethoxy)-6,8-dimethylnona-2,4-dienoate
CID 5364250
methyl 4-bromopent-2-enoate
CID 54128087
carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
CID 10959149
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl 5-(dimethylamino)penta-2,4-dienoate
CID 85176290
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (2E,4E,9R)-9-hydroxydeca-2,4-dienoate
CID 10893104
methyl (4S)-4-aminopent-2-enoate
CID 91583994
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate?
The IUPAC name of methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate (CID 5458230) is methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate is COC(=O)/C=C/C=C/C=C/C=C/C=C/C(C)C(C)O.
What is the InChIKey of methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate?
The InChIKey is RTLDAXANMZXTJE-RNZQGQJQSA-N. The full InChI is InChI=1S/C16H22O3/c1-14(15(2)17)12-10-8-6-4-5-7-9-11-13-16(18)19-3/h4-15,17H,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+.
What are the key properties of methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate?
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate has a molecular weight of 262.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 5458230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).