3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one

C31H46O4 — CID 66691272

IUPAC3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one
SMILESCc1ccccc1CCC(=O)C1=C(O)C(CCC(C)C)=C(O)C(CCC(C)C)(CCC(C)C)C1=O
InChIInChI=1S/C31H46O4/c1-20(2)12-14-25-28(33)27(26(32)15-13-24-11-9-8-10-23(24)7)30(35)31(29(25)34,18-16-21(3)4)19-17-22(5)6/h8-11,20-22,33-34H,12-19H2,1-7H3
InChIKeyCMHUWSOHWCINTB-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.00
Rot. Bonds13

About 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one (PubChem CID 66691272) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one
PubChem CID66691272
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one
SMILESCc1ccccc1CCC(=O)C1=C(O)C(CCC(C)C)=C(O)C(CCC(C)C)(CCC(C)C)C1=O
InChIInChI=1S/C31H46O4/c1-20(2)12-14-25-28(33)27(26(32)15-13-24-11-9-8-10-23(24)7)30(35)31(29(25)34,18-16-21(3)4)19-17-22(5)6/h8-11,20-22,33-34H,12-19H2,1-7H3
InChIKeyCMHUWSOHWCINTB-UHFFFAOYSA-N
XLogP8.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one (CID 66691272) is 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one is Cc1ccccc1CCC(=O)C1=C(O)C(CCC(C)C)=C(O)C(CCC(C)C)(CCC(C)C)C1=O.
What is the InChIKey of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is CMHUWSOHWCINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-20(2)12-14-25-28(33)27(26(32)15-13-24-11-9-8-10-23(24)7)30(35)31(29(25)34,18-16-21(3)4)19-17-22(5)6/h8-11,20-22,33-34H,12-19H2,1-7H3.
What are the key properties of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 482.71 g/mol, XLogP of 8.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-(2-methylphenyl)propanoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 66691272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).