(Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one

C12H14O4 — CID 101417746

IUPAC(Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one
SMILESCC(O)C(=O)/C=C\c1cccc(O)c1CO
InChIInChI=1S/C12H14O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,13-14,16H,7H2,1H3/b6-5-
InChIKeyIFWNTXRIQDWBMQ-WAYWQWQTSA-N
MW222.24 g/mol
LogP0.85
Rot. Bonds4

About (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one

(Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one (PubChem CID 101417746) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one
PubChem CID101417746
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one
SMILESCC(O)C(=O)/C=C\c1cccc(O)c1CO
InChIInChI=1S/C12H14O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,13-14,16H,7H2,1H3/b6-5-
InChIKeyIFWNTXRIQDWBMQ-WAYWQWQTSA-N
XLogP0.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one?
The IUPAC name of (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one (CID 101417746) is (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one.
What is the SMILES notation for (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one?
The canonical SMILES for (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one is CC(O)C(=O)/C=C\c1cccc(O)c1CO.
What is the InChIKey of (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one?
The InChIKey is IFWNTXRIQDWBMQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,13-14,16H,7H2,1H3/b6-5-.
What are the key properties of (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one?
(Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one has a molecular weight of 222.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-1-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-1-en-3-one is sourced from PubChem (CID 101417746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).