5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

C31H46O4 — CID 15558371

IUPAC5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCCC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3
InChIKeyNHAJHKARKKFXMR-UHFFFAOYSA-N
MW482.71 g/mol
LogP7.96
Rot. Bonds11

About 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 15558371) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
PubChem CID15558371
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCCC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3
InChIKeyNHAJHKARKKFXMR-UHFFFAOYSA-N
XLogP7.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (CID 15558371) is 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is CCC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is NHAJHKARKKFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3.
What are the key properties of 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 482.71 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(2-methylbutanoyl)-2,2,6,6-tetrakis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 15558371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).