1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate

C9H16O5 — CID 90993225

IUPAC1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)C(O)CO
InChIInChI=1S/C9H16O5/c1-6(2)9(13)14-8(3-4-10)7(12)5-11/h7-8,10-12H,1,3-5H2,2H3
InChIKeySMKWNEFHXXZOJZ-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.79
Rot. Bonds6

About 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate

1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate (PubChem CID 90993225) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
PubChem CID90993225
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)C(O)CO
InChIInChI=1S/C9H16O5/c1-6(2)9(13)14-8(3-4-10)7(12)5-11/h7-8,10-12H,1,3-5H2,2H3
InChIKeySMKWNEFHXXZOJZ-UHFFFAOYSA-N
XLogP-0.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trihydroxybutyl 2-methylprop-2-enoate
CID 22605120
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[3-hydroxy-1-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium
CID 23178940
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)
CID 159990550
[(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate
CID 91584532
2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 88603957
tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-(oxiran-2-ylmethoxy)butan-2-yl] 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 172709586
[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
CID 87428118
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate (CID 90993225) is 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCO)C(O)CO.
What is the InChIKey of 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate?
The InChIKey is SMKWNEFHXXZOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-6(2)9(13)14-8(3-4-10)7(12)5-11/h7-8,10-12H,1,3-5H2,2H3.
What are the key properties of 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate?
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 90993225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).