(5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate

C10H14O5 — CID 174494167

IUPAC(5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)C(O)C(C)O
InChIInChI=1S/C10H14O5/c1-4-7(12)10(9(14)6(3)11)15-8(13)5-2/h4-6,9-11,14H,1-2H2,3H3
InChIKeyARPWSRKQCCVYHR-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.42
Rot. Bonds6

About (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate

(5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate (PubChem CID 174494167) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate
PubChem CID174494167
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)C(O)C(C)O
InChIInChI=1S/C10H14O5/c1-4-7(12)10(9(14)6(3)11)15-8(13)5-2/h4-6,9-11,14H,1-2H2,3H3
InChIKeyARPWSRKQCCVYHR-UHFFFAOYSA-N
XLogP-0.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate?
The IUPAC name of (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate (CID 174494167) is (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate.
What is the SMILES notation for (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate?
The canonical SMILES for (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate is C=CC(=O)OC(C(=O)C=C)C(O)C(C)O.
What is the InChIKey of (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate?
The InChIKey is ARPWSRKQCCVYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7(12)10(9(14)6(3)11)15-8(13)5-2/h4-6,9-11,14H,1-2H2,3H3.
What are the key properties of (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate?
(5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate has a molecular weight of 214.22 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dihydroxy-3-oxohept-1-en-4-yl) prop-2-enoate is sourced from PubChem (CID 174494167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).