[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate

C19H10O5 — CID 59520714

IUPAC[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate
SMILESC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](CO)COCO
InChIInChI=1S/C19H10O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(22)24-18(15-20)16-23-17-21/h1,18,20-21H,15-17H2/t18-/m1/s1
InChIKeyCYHXLJBYWMCRRO-GOSISDBHSA-N
MW318.28 g/mol
LogP-1.49
Rot. Bonds5

About [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate

[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate (PubChem CID 59520714) has the molecular formula C19H10O5 and a molecular weight of 318.28 g/mol. Its IUPAC name is [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate.

Molecular Properties

Compound Name[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate
PubChem CID59520714
Molecular FormulaC19H10O5
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate
SMILESC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](CO)COCO
InChIInChI=1S/C19H10O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(22)24-18(15-20)16-23-17-21/h1,18,20-21H,15-17H2/t18-/m1/s1
InChIKeyCYHXLJBYWMCRRO-GOSISDBHSA-N
XLogP-1.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(hydroxymethoxy)-3-phosphonooxypropan-2-yl] trideca-2,4,6,8,10,12-hexaynoate
CID 59521212
azane;[(2R)-3-hydroxy-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] hexadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 158161340
[(2S)-1-hydroxy-5-oxohexan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate;molecular hydrogen
CID 160973297
[(2R)-3-hydroxy-2-tridecanoyloxypropyl] pentadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520720
[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
CID 59520895
ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen
CID 159988484
ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 161384016
azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160620006
acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen
CID 159671221
disodium;[(2R)-2-nona-2,4,6,8-tetraynoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59520941
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate
CID 159887277
[(2R)-1-phosphonooxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
CID 59521540

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate?
The IUPAC name of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate (CID 59520714) is [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate.
What is the SMILES notation for [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate?
The canonical SMILES for [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate is C#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H](CO)COCO.
What is the InChIKey of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate?
The InChIKey is CYHXLJBYWMCRRO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H10O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(22)24-18(15-20)16-23-17-21/h1,18,20-21H,15-17H2/t18-/m1/s1.
What are the key properties of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate?
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate has a molecular weight of 318.28 g/mol, XLogP of -1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadeca-2,4,6,8,10,12,14-heptaynoate is sourced from PubChem (CID 59520714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).