3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one

C21H34O4 — CID 57140775

IUPAC3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)C(O)CC1O
InChIInChI=1S/C21H34O4/c1-13(2)7-9-21(10-8-14(3)4)18(24)12-17(23)19(20(21)25)16(22)11-15(5)6/h7-8,15,17-19,23-24H,9-12H2,1-6H3
InChIKeyBXVADTLVOWGNQF-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.61
Rot. Bonds7

About 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one

3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one (PubChem CID 57140775) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one
PubChem CID57140775
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)C(O)CC1O
InChIInChI=1S/C21H34O4/c1-13(2)7-9-21(10-8-14(3)4)18(24)12-17(23)19(20(21)25)16(22)11-15(5)6/h7-8,15,17-19,23-24H,9-12H2,1-6H3
InChIKeyBXVADTLVOWGNQF-UHFFFAOYSA-N
XLogP3.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The IUPAC name of 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one (CID 57140775) is 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one.
What is the SMILES notation for 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The canonical SMILES for 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one is CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)C(O)CC1O.
What is the InChIKey of 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The InChIKey is BXVADTLVOWGNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-13(2)7-9-21(10-8-14(3)4)18(24)12-17(23)19(20(21)25)16(22)11-15(5)6/h7-8,15,17-19,23-24H,9-12H2,1-6H3.
What are the key properties of 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one?
3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one has a molecular weight of 350.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 57140775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).