(2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione

C21H34O4 — CID 123152244

IUPAC(2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione
SMILESCCC(C)C(O)C1=CC(CC=C(C)C)C(=O)[C@](O)(CCC(C)C)C1=O
InChIInChI=1S/C21H34O4/c1-7-15(6)18(22)17-12-16(9-8-13(2)3)19(23)21(25,20(17)24)11-10-14(4)5/h8,12,14-16,18,22,25H,7,9-11H2,1-6H3/t15?,16?,18?,21-/m1/s1
InChIKeyKPQIKHRZEWAWLZ-TZMLOSDDSA-N
MW350.50 g/mol
LogP3.61
Rot. Bonds8

About (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione

(2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione (PubChem CID 123152244) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione
PubChem CID123152244
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione
SMILESCCC(C)C(O)C1=CC(CC=C(C)C)C(=O)[C@](O)(CCC(C)C)C1=O
InChIInChI=1S/C21H34O4/c1-7-15(6)18(22)17-12-16(9-8-13(2)3)19(23)21(25,20(17)24)11-10-14(4)5/h8,12,14-16,18,22,25H,7,9-11H2,1-6H3/t15?,16?,18?,21-/m1/s1
InChIKeyKPQIKHRZEWAWLZ-TZMLOSDDSA-N
XLogP3.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione (CID 123152244) is (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione is CCC(C)C(O)C1=CC(CC=C(C)C)C(=O)[C@](O)(CCC(C)C)C1=O.
What is the InChIKey of (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione?
The InChIKey is KPQIKHRZEWAWLZ-TZMLOSDDSA-N. The full InChI is InChI=1S/C21H34O4/c1-7-15(6)18(22)17-12-16(9-8-13(2)3)19(23)21(25,20(17)24)11-10-14(4)5/h8,12,14-16,18,22,25H,7,9-11H2,1-6H3/t15?,16?,18?,21-/m1/s1.
What are the key properties of (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione?
(2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione has a molecular weight of 350.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-4-(1-hydroxy-2-methylbutyl)-6-(3-methylbut-2-enyl)-2-(3-methylbutyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 123152244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).