methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate

C19H26O4 — CID 11483975

IUPACmethyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate
SMILESCC[C@H](O)[C@@H](O)CC#CCC#CCC#CCCCCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-17(20)18(21)15-13-11-9-7-5-4-6-8-10-12-14-16-19(22)23-2/h17-18,20-21H,3-4,9-10,12,14-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyXGGOTPCSJBODMF-ROUUACIJSA-N
MW318.41 g/mol
LogP2.03
Rot. Bonds7

About methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate

methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate (PubChem CID 11483975) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate.

Molecular Properties

Compound Namemethyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate
PubChem CID11483975
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate
SMILESCC[C@H](O)[C@@H](O)CC#CCC#CCC#CCCCCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-17(20)18(21)15-13-11-9-7-5-4-6-8-10-12-14-16-19(22)23-2/h17-18,20-21H,3-4,9-10,12,14-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyXGGOTPCSJBODMF-ROUUACIJSA-N
XLogP2.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
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 henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl 9,10-dihydroxydodecanoate
CID 15693504
methyl octadec-9-ynoate
CID 534587
trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
CID 169441177
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 11-hydroxyoctadeca-9,12-diynoate
CID 10913809
methyl 12-oxododec-8-ynoate
CID 131858509
methyl 16-cyanohexadecanoate
CID 86171484
methyl 9-hydroxynona-4,7-diynoate
CID 11275374
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 11,13-dihydroxytetradec-5-ynoate
CID 542226
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280

Frequently Asked Questions

What is the IUPAC name of methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate?
The IUPAC name of methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate (CID 11483975) is methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate.
What is the SMILES notation for methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate?
The canonical SMILES for methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate is CC[C@H](O)[C@@H](O)CC#CCC#CCC#CCCCCC(=O)OC.
What is the InChIKey of methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate?
The InChIKey is XGGOTPCSJBODMF-ROUUACIJSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-17(20)18(21)15-13-11-9-7-5-4-6-8-10-12-14-16-19(22)23-2/h17-18,20-21H,3-4,9-10,12,14-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate?
methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate has a molecular weight of 318.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate is sourced from PubChem (CID 11483975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).