(2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione

C14H16O4 — CID 170989500

IUPAC(2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione
SMILESCC=CC=CC(O)=C1C=C(C)C(=O)[C@@](C)(O)C1=O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-9(2)12(16)14(3,18)13(10)17/h4-8,15,18H,1-3H3/t14-/m1/s1
InChIKeyGLCSNBNABMPNBK-CQSZACIVSA-N
MW248.28 g/mol
LogP1.78
Rot. Bonds2

About (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione

(2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione (PubChem CID 170989500) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione
PubChem CID170989500
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione
SMILESCC=CC=CC(O)=C1C=C(C)C(=O)[C@@](C)(O)C1=O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-9(2)12(16)14(3,18)13(10)17/h4-8,15,18H,1-3H3/t14-/m1/s1
InChIKeyGLCSNBNABMPNBK-CQSZACIVSA-N
XLogP1.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione (CID 170989500) is (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione is CC=CC=CC(O)=C1C=C(C)C(=O)[C@@](C)(O)C1=O.
What is the InChIKey of (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione?
The InChIKey is GLCSNBNABMPNBK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-9(2)12(16)14(3,18)13(10)17/h4-8,15,18H,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione?
(2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione has a molecular weight of 248.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 170989500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).