prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one

C12H20O7 — CID 175305821

IUPACprop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one
SMILESC=CC(=O)O.C=CCC(=O)C(O)C(O)C(O)C(C)O
InChIInChI=1S/C9H16O5.C3H4O2/c1-3-4-6(11)8(13)9(14)7(12)5(2)10;1-2-3(4)5/h3,5,7-10,12-14H,1,4H2,2H3;2H,1H2,(H,4,5)
InChIKeyHBEXCUOVUQWUDL-UHFFFAOYSA-N
MW276.29 g/mol
LogP-1.15
Rot. Bonds7

About prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one

prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one (PubChem CID 175305821) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one.

Molecular Properties

Compound Nameprop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one
PubChem CID175305821
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Nameprop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one
SMILESC=CC(=O)O.C=CCC(=O)C(O)C(O)C(O)C(C)O
InChIInChI=1S/C9H16O5.C3H4O2/c1-3-4-6(11)8(13)9(14)7(12)5(2)10;1-2-3(4)5/h3,5,7-10,12-14H,1,4H2,2H3;2H,1H2,(H,4,5)
InChIKeyHBEXCUOVUQWUDL-UHFFFAOYSA-N
XLogP-1.15
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one
CID 140898265
[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate
CID 87593153
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid
CID 5459874
potassium (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoate
CID 101160606
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate
CID 121411478
3,4,5,6,7-pentahydroxy-1-phosphanyloxyoctan-2-one
CID 155647582
methanol;prop-2-enoic acid
CID 159043362
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyheptan-2-one
CID 21126247
(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
CID 89239779
5-ethoxy-6-methylhept-1-en-4-one
CID 116708606

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one?
The IUPAC name of prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one (CID 175305821) is prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one.
What is the SMILES notation for prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one?
The canonical SMILES for prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one is C=CC(=O)O.C=CCC(=O)C(O)C(O)C(O)C(C)O.
What is the InChIKey of prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one?
The InChIKey is HBEXCUOVUQWUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5.C3H4O2/c1-3-4-6(11)8(13)9(14)7(12)5(2)10;1-2-3(4)5/h3,5,7-10,12-14H,1,4H2,2H3;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one?
prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one has a molecular weight of 276.29 g/mol, XLogP of -1.15, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one is sourced from PubChem (CID 175305821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).