3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C21H30O4 — CID 21264702

IUPAC3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C=C(O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C21H30O4/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/h7-8,12,15,23,25H,9-11H2,1-6H3
InChIKeyTWMSJBKEWKLKEU-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.14
Rot. Bonds7

About 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 21264702) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID21264702
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C=C(O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C21H30O4/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/h7-8,12,15,23,25H,9-11H2,1-6H3
InChIKeyTWMSJBKEWKLKEU-UHFFFAOYSA-N
XLogP5.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 21264702) is 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1(CC=C(C)C)C(=O)C=C(O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is TWMSJBKEWKLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/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/h7-8,12,15,23,25H,9-11H2,1-6H3.
What are the key properties of 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 346.47 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 21264702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).