(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione

C25H38O4 — CID 58660912

IUPAC(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione
SMILESCC(C)=CCC1C(=O)/C(=C(/O)C(C)C)C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C25H38O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-19,24,26,29H,10,13-14H2,1-8H3/b21-20-
InChIKeyMBHKCAABDDDTPW-MRCUWXFGSA-N
MW402.58 g/mol
LogP5.64
Rot. Bonds7

About (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione

(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione (PubChem CID 58660912) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione
PubChem CID58660912
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione
SMILESCC(C)=CCC1C(=O)/C(=C(/O)C(C)C)C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C25H38O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-19,24,26,29H,10,13-14H2,1-8H3/b21-20-
InChIKeyMBHKCAABDDDTPW-MRCUWXFGSA-N
XLogP5.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.64
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The IUPAC name of (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione (CID 58660912) is (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The canonical SMILES for (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione is CC(C)=CCC1C(=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 (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The InChIKey is MBHKCAABDDDTPW-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H38O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-19,24,26,29H,10,13-14H2,1-8H3/b21-20-.
What are the key properties of (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione?
(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione has a molecular weight of 402.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 58660912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).