(1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate

C10H14O6 — CID 139714981

IUPAC(1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(O)(C(=O)C(=C)C)C(O)CO
InChIInChI=1S/C10H14O6/c1-4-8(13)16-10(15,7(12)5-11)9(14)6(2)3/h4,7,11-12,15H,1-2,5H2,3H3
InChIKeyWXAABFAUCILNAA-UHFFFAOYSA-N
MW230.22 g/mol
LogP-1.10
Rot. Bonds6

About (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate

(1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate (PubChem CID 139714981) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
PubChem CID139714981
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(O)(C(=O)C(=C)C)C(O)CO
InChIInChI=1S/C10H14O6/c1-4-8(13)16-10(15,7(12)5-11)9(14)6(2)3/h4,7,11-12,15H,1-2,5H2,3H3
InChIKeyWXAABFAUCILNAA-UHFFFAOYSA-N
XLogP-1.10
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
CID 57260596
(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 2-methylprop-2-enoate
CID 57661256
(2-Hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769641
(2-Hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
CID 58965692
(1,2-Dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate
CID 87214790
Prop-2-enoic acid;4,5,6-trihydroxy-2-methylhex-1-en-3-one
CID 88070736
(1,2-Dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 88712972
(2,3-Dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 138683493
(1,2,3-Trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
CID 139709315
(1,2,3-Trihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 139735101
(1,2,3-Trihydroxy-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 140257956
(2-Hydroxy-4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 141549066

Frequently Asked Questions

What is the IUPAC name of (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate?
The IUPAC name of (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate (CID 139714981) is (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate.
What is the SMILES notation for (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate?
The canonical SMILES for (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate is C=CC(=O)OC(O)(C(=O)C(=C)C)C(O)CO.
What is the InChIKey of (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate?
The InChIKey is WXAABFAUCILNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-8(13)16-10(15,7(12)5-11)9(14)6(2)3/h4,7,11-12,15H,1-2,5H2,3H3.
What are the key properties of (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate?
(1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate has a molecular weight of 230.22 g/mol, XLogP of -1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate is sourced from PubChem (CID 139714981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).