methyl 11,13-dihydroxytetradec-5-ynoate

C15H26O4 — CID 542226

IUPACmethyl 11,13-dihydroxytetradec-5-ynoate
SMILESCOC(=O)CCCC#CCCCCC(O)CC(C)O
InChIInChI=1S/C15H26O4/c1-13(16)12-14(17)10-8-6-4-3-5-7-9-11-15(18)19-2/h13-14,16-17H,4,6-12H2,1-2H3
InChIKeyOXNRNODGSYDRGD-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.03
Rot. Bonds9

About methyl 11,13-dihydroxytetradec-5-ynoate

methyl 11,13-dihydroxytetradec-5-ynoate (PubChem CID 542226) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 11,13-dihydroxytetradec-5-ynoate.

Molecular Properties

Compound Namemethyl 11,13-dihydroxytetradec-5-ynoate
PubChem CID542226
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethyl 11,13-dihydroxytetradec-5-ynoate
SMILESCOC(=O)CCCC#CCCCCC(O)CC(C)O
InChIInChI=1S/C15H26O4/c1-13(16)12-14(17)10-8-6-4-3-5-7-9-11-15(18)19-2/h13-14,16-17H,4,6-12H2,1-2H3
InChIKeyOXNRNODGSYDRGD-UHFFFAOYSA-N
XLogP2.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 5,7-dihydroxynonanoate
CID 143918618
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl octadec-9-ynoate
CID 534587
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of methyl 11,13-dihydroxytetradec-5-ynoate?
The IUPAC name of methyl 11,13-dihydroxytetradec-5-ynoate (CID 542226) is methyl 11,13-dihydroxytetradec-5-ynoate.
What is the SMILES notation for methyl 11,13-dihydroxytetradec-5-ynoate?
The canonical SMILES for methyl 11,13-dihydroxytetradec-5-ynoate is COC(=O)CCCC#CCCCCC(O)CC(C)O.
What is the InChIKey of methyl 11,13-dihydroxytetradec-5-ynoate?
The InChIKey is OXNRNODGSYDRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-13(16)12-14(17)10-8-6-4-3-5-7-9-11-15(18)19-2/h13-14,16-17H,4,6-12H2,1-2H3.
What are the key properties of methyl 11,13-dihydroxytetradec-5-ynoate?
methyl 11,13-dihydroxytetradec-5-ynoate has a molecular weight of 270.37 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,13-dihydroxytetradec-5-ynoate is sourced from PubChem (CID 542226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).