methyl 11-hydroxyoctadeca-9,12-diynoate

C19H30O3 — CID 10913809

IUPACmethyl 11-hydroxyoctadeca-9,12-diynoate
SMILESCCCCCC#CC(O)C#CCCCCCCCC(=O)OC
InChIInChI=1S/C19H30O3/c1-3-4-5-9-12-15-18(20)16-13-10-7-6-8-11-14-17-19(21)22-2/h18,20H,3-11,14,17H2,1-2H3
InChIKeyHEYHPMUHXXZJEB-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.84
Rot. Bonds10

About methyl 11-hydroxyoctadeca-9,12-diynoate

methyl 11-hydroxyoctadeca-9,12-diynoate (PubChem CID 10913809) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 11-hydroxyoctadeca-9,12-diynoate.

Molecular Properties

Compound Namemethyl 11-hydroxyoctadeca-9,12-diynoate
PubChem CID10913809
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 11-hydroxyoctadeca-9,12-diynoate
SMILESCCCCCC#CC(O)C#CCCCCCCCC(=O)OC
InChIInChI=1S/C19H30O3/c1-3-4-5-9-12-15-18(20)16-13-10-7-6-8-11-14-17-19(21)22-2/h18,20H,3-11,14,17H2,1-2H3
InChIKeyHEYHPMUHXXZJEB-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl octadec-9-ynoate
CID 534587
methyl (12S)-12-hydroxyheptadec-13-ynoate
CID 10424672
methyl 8-oxooctadec-9-ynoate
CID 71332554
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
CID 159528754
CID 159528754
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 11-hydroxyoctadeca-9,12-diynoate?
The IUPAC name of methyl 11-hydroxyoctadeca-9,12-diynoate (CID 10913809) is methyl 11-hydroxyoctadeca-9,12-diynoate.
What is the SMILES notation for methyl 11-hydroxyoctadeca-9,12-diynoate?
The canonical SMILES for methyl 11-hydroxyoctadeca-9,12-diynoate is CCCCCC#CC(O)C#CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-hydroxyoctadeca-9,12-diynoate?
The InChIKey is HEYHPMUHXXZJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-9-12-15-18(20)16-13-10-7-6-8-11-14-17-19(21)22-2/h18,20H,3-11,14,17H2,1-2H3.
What are the key properties of methyl 11-hydroxyoctadeca-9,12-diynoate?
methyl 11-hydroxyoctadeca-9,12-diynoate has a molecular weight of 306.45 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-hydroxyoctadeca-9,12-diynoate is sourced from PubChem (CID 10913809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).