1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione

C35H44O3 — CID 58183937

IUPAC1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cccc(C(=O)C(C)=O)c2)c(C)c1
InChIInChI=1S/C35H44O3/c1-9-35(10-2,29-16-14-26(23(3)20-29)15-19-32(37)34(6,7)8)30-17-18-31(24(4)21-30)27-12-11-13-28(22-27)33(38)25(5)36/h11-14,16-18,20-22,32,37H,9-10,15,19H2,1-8H3
InChIKeySELDIVFDZJVHAK-UHFFFAOYSA-N
MW512.73 g/mol
LogP8.19
Rot. Bonds10

About 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione

1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione (PubChem CID 58183937) has the molecular formula C35H44O3 and a molecular weight of 512.73 g/mol. Its IUPAC name is 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione.

Molecular Properties

Compound Name1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione
PubChem CID58183937
Molecular FormulaC35H44O3
Molecular Weight512.73 g/mol
Exact Mass512.33
IUPAC Name1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cccc(C(=O)C(C)=O)c2)c(C)c1
InChIInChI=1S/C35H44O3/c1-9-35(10-2,29-16-14-26(23(3)20-29)15-19-32(37)34(6,7)8)30-17-18-31(24(4)21-30)27-12-11-13-28(22-27)33(38)25(5)36/h11-14,16-18,20-22,32,37H,9-10,15,19H2,1-8H3
InChIKeySELDIVFDZJVHAK-UHFFFAOYSA-N
XLogP8.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione?
The IUPAC name of 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione (CID 58183937) is 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione.
What is the SMILES notation for 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione?
The canonical SMILES for 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cccc(C(=O)C(C)=O)c2)c(C)c1.
What is the InChIKey of 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione?
The InChIKey is SELDIVFDZJVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O3/c1-9-35(10-2,29-16-14-26(23(3)20-29)15-19-32(37)34(6,7)8)30-17-18-31(24(4)21-30)27-12-11-13-28(22-27)33(38)25(5)36/h11-14,16-18,20-22,32,37H,9-10,15,19H2,1-8H3.
What are the key properties of 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione?
1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione has a molecular weight of 512.73 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione is sourced from PubChem (CID 58183937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).