6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one

C12H16O4 — CID 162892862

IUPAC6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one
SMILESCC=CC1C=CC(=O)C(O)C1C(=O)C(C)O
InChIInChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-8,10,12-13,16H,1-2H3
InChIKeyHVMKQUCBQJNJSQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.24
Rot. Bonds3

About 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one

6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one (PubChem CID 162892862) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one
PubChem CID162892862
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one
SMILESCC=CC1C=CC(=O)C(O)C1C(=O)C(C)O
InChIInChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-8,10,12-13,16H,1-2H3
InChIKeyHVMKQUCBQJNJSQ-UHFFFAOYSA-N
XLogP0.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Colletotricone A
CID 139591707
6-Hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
CID 130148091
Arthropsadiol C
CID 139584244
Colletotricone B
CID 139591708
Arthropsadiol B
CID 139587119
(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 138981117
2,5-Dihydroxy-6-undecylcyclohex-2-ene-1,4-dione
CID 143393167
(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
CID 158674326
5-Hydroxy-5,6-bis(2-hydroxyethyl)cyclohex-2-ene-1,4-dione
CID 174222331
(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one
CID 46703698
(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
CID 162865801
(4R,5S,6R)-6-hydroxy-5-[(2R)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
CID 162865802

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one (CID 162892862) is 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one is CC=CC1C=CC(=O)C(O)C1C(=O)C(C)O.
What is the InChIKey of 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one?
The InChIKey is HVMKQUCBQJNJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-8,10,12-13,16H,1-2H3.
What are the key properties of 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one?
6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one has a molecular weight of 224.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one is sourced from PubChem (CID 162892862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).