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

C30H44O4 — CID 6482366

IUPAC5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3
InChIKeyKPPHPIMYCLGAER-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.57
Rot. Bonds10

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

5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (PubChem CID 6482366) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID6482366
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3
InChIKeyKPPHPIMYCLGAER-UHFFFAOYSA-N
XLogP7.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.57
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-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (CID 6482366) is 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The InChIKey is KPPHPIMYCLGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3.
What are the key properties of 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione has a molecular weight of 468.68 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 6482366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).