methyl 5,6-dihydroxy-7-methylnonadec-7-enoate

C21H40O4 — CID 173420098

IUPACmethyl 5,6-dihydroxy-7-methylnonadec-7-enoate
SMILESCCCCCCCCCCCC=C(C)C(O)C(O)CCCC(=O)OC
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-15-18(2)21(24)19(22)16-14-17-20(23)25-3/h15,19,21-22,24H,4-14,16-17H2,1-3H3
InChIKeyVFRGKXSVFNYBNQ-UHFFFAOYSA-N
MW356.55 g/mol
LogP4.92
Rot. Bonds16

About methyl 5,6-dihydroxy-7-methylnonadec-7-enoate

methyl 5,6-dihydroxy-7-methylnonadec-7-enoate (PubChem CID 173420098) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is methyl 5,6-dihydroxy-7-methylnonadec-7-enoate.

Molecular Properties

Compound Namemethyl 5,6-dihydroxy-7-methylnonadec-7-enoate
PubChem CID173420098
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namemethyl 5,6-dihydroxy-7-methylnonadec-7-enoate
SMILESCCCCCCCCCCCC=C(C)C(O)C(O)CCCC(=O)OC
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-15-18(2)21(24)19(22)16-14-17-20(23)25-3/h15,19,21-22,24H,4-14,16-17H2,1-3H3
InChIKeyVFRGKXSVFNYBNQ-UHFFFAOYSA-N
XLogP4.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
methyl dodec-5-enoate
CID 86010951
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 (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dihydroxy-7-methylnonadec-7-enoate?
The IUPAC name of methyl 5,6-dihydroxy-7-methylnonadec-7-enoate (CID 173420098) is methyl 5,6-dihydroxy-7-methylnonadec-7-enoate.
What is the SMILES notation for methyl 5,6-dihydroxy-7-methylnonadec-7-enoate?
The canonical SMILES for methyl 5,6-dihydroxy-7-methylnonadec-7-enoate is CCCCCCCCCCCC=C(C)C(O)C(O)CCCC(=O)OC.
What is the InChIKey of methyl 5,6-dihydroxy-7-methylnonadec-7-enoate?
The InChIKey is VFRGKXSVFNYBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-15-18(2)21(24)19(22)16-14-17-20(23)25-3/h15,19,21-22,24H,4-14,16-17H2,1-3H3.
What are the key properties of methyl 5,6-dihydroxy-7-methylnonadec-7-enoate?
methyl 5,6-dihydroxy-7-methylnonadec-7-enoate has a molecular weight of 356.55 g/mol, XLogP of 4.92, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dihydroxy-7-methylnonadec-7-enoate is sourced from PubChem (CID 173420098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).