[2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate

C15H20O6 — CID 87989282

IUPAC[2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate
SMILESC#CCCC(=O)OCC(CO)(CO)COC(=O)CCC#C
InChIInChI=1S/C15H20O6/c1-3-5-7-13(18)20-11-15(9-16,10-17)12-21-14(19)8-6-4-2/h1-2,16-17H,5-12H2
InChIKeyHHCUOKKLZHMHCW-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.13
Rot. Bonds10

About [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate

[2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate (PubChem CID 87989282) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate
PubChem CID87989282
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate
SMILESC#CCCC(=O)OCC(CO)(CO)COC(=O)CCC#C
InChIInChI=1S/C15H20O6/c1-3-5-7-13(18)20-11-15(9-16,10-17)12-21-14(19)8-6-4-2/h1-2,16-17H,5-12H2
InChIKeyHHCUOKKLZHMHCW-UHFFFAOYSA-N
XLogP-0.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
2-ethoxyethyl pent-4-ynoate
CID 82363239
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 173171267

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate (CID 87989282) is [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate is C#CCCC(=O)OCC(CO)(CO)COC(=O)CCC#C.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate?
The InChIKey is HHCUOKKLZHMHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-3-5-7-13(18)20-11-15(9-16,10-17)12-21-14(19)8-6-4-2/h1-2,16-17H,5-12H2.
What are the key properties of [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate?
[2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate has a molecular weight of 296.32 g/mol, XLogP of -0.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate is sourced from PubChem (CID 87989282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).