[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate

C16H28O8 — CID 123812223

IUPAC[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
SMILESC=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)CC
InChIInChI=1S/C16H28O8/c1-3-15(19)23-11-13(17)9-21-7-5-6-8-22-10-14(18)12-24-16(20)4-2/h3,13-14,17-18H,1,4-12H2,2H3
InChIKeyWNRVNWQLPUXYLL-UHFFFAOYSA-N
MW348.39 g/mol
LogP0.20
Rot. Bonds15

About [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate

[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate (PubChem CID 123812223) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
PubChem CID123812223
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
SMILESC=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)CC
InChIInChI=1S/C16H28O8/c1-3-15(19)23-11-13(17)9-21-7-5-6-8-22-10-14(18)12-24-16(20)4-2/h3,13-14,17-18H,1,4-12H2,2H3
InChIKeyWNRVNWQLPUXYLL-UHFFFAOYSA-N
XLogP0.20
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 122376471
2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl propanoate
CID 153320146
[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl] prop-2-enoate;methane
CID 158252465
[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
CID 22604997
[2-hydroxy-3-[6-(oxiran-2-ylmethoxy)hexoxy]propyl] prop-2-enoate
CID 154601558
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate?
The IUPAC name of [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate (CID 123812223) is [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate.
What is the SMILES notation for [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate?
The canonical SMILES for [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate is C=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)CC.
What is the InChIKey of [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate?
The InChIKey is WNRVNWQLPUXYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8/c1-3-15(19)23-11-13(17)9-21-7-5-6-8-22-10-14(18)12-24-16(20)4-2/h3,13-14,17-18H,1,4-12H2,2H3.
What are the key properties of [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate?
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate has a molecular weight of 348.39 g/mol, XLogP of 0.20, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate is sourced from PubChem (CID 123812223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).