3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate

C48H62O7 — CID 170162418

IUPAC3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate
SMILESCC(C)(CO)c1cccc(C(C)(CC(=O)OC(=O)CC(C)(c2cccc(C(C)(C)CO)c2)c2cccc(C(C)(C)CO)c2)c2cccc(C(C)(C)CO)c2)c1
InChIInChI=1S/C48H62O7/c1-43(2,29-49)33-15-11-19-37(23-33)47(9,38-20-12-16-34(24-38)44(3,4)30-50)27-41(53)55-42(54)28-48(10,39-21-13-17-35(25-39)45(5,6)31-51)40-22-14-18-36(26-40)46(7,8)32-52/h11-26,49-52H,27-32H2,1-10H3
InChIKeyLZZWTPSKGVDIJI-UHFFFAOYSA-N
MW751.02 g/mol
LogP7.93
Rot. Bonds16

About 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate

3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate (PubChem CID 170162418) has the molecular formula C48H62O7 and a molecular weight of 751.02 g/mol. Its IUPAC name is 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate.

Molecular Properties

Compound Name3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate
PubChem CID170162418
Molecular FormulaC48H62O7
Molecular Weight751.02 g/mol
Exact Mass750.45
IUPAC Name3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate
SMILESCC(C)(CO)c1cccc(C(C)(CC(=O)OC(=O)CC(C)(c2cccc(C(C)(C)CO)c2)c2cccc(C(C)(C)CO)c2)c2cccc(C(C)(C)CO)c2)c1
InChIInChI=1S/C48H62O7/c1-43(2,29-49)33-15-11-19-37(23-33)47(9,38-20-12-16-34(24-38)44(3,4)30-50)27-41(53)55-42(54)28-48(10,39-21-13-17-35(25-39)45(5,6)31-51)40-22-14-18-36(26-40)46(7,8)32-52/h11-26,49-52H,27-32H2,1-10H3
InChIKeyLZZWTPSKGVDIJI-UHFFFAOYSA-N
XLogP7.93
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.02
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid
CID 139605185
2-[3-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117284756
3-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111313
2-[3-(diethylamino)phenyl]-2-methylpropan-1-ol
CID 117317098
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
CID 105483806
2-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]-2-methylpropan-1-ol
CID 115112459
5-(1-hydroxy-2-methylpropan-2-yl)-2-methylsulfanylphenol
CID 117303256
2-(3,4-diethylphenyl)-2-methylpropan-1-ol
CID 117295283
[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170588
2-methyl-2-[3-(oxetan-3-yl)phenyl]propan-1-ol
CID 117295101

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate?
The IUPAC name of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate (CID 170162418) is 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate.
What is the SMILES notation for 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate?
The canonical SMILES for 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate is CC(C)(CO)c1cccc(C(C)(CC(=O)OC(=O)CC(C)(c2cccc(C(C)(C)CO)c2)c2cccc(C(C)(C)CO)c2)c2cccc(C(C)(C)CO)c2)c1.
What is the InChIKey of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate?
The InChIKey is LZZWTPSKGVDIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62O7/c1-43(2,29-49)33-15-11-19-37(23-33)47(9,38-20-12-16-34(24-38)44(3,4)30-50)27-41(53)55-42(54)28-48(10,39-21-13-17-35(25-39)45(5,6)31-51)40-22-14-18-36(26-40)46(7,8)32-52/h11-26,49-52H,27-32H2,1-10H3.
What are the key properties of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate?
3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate has a molecular weight of 751.02 g/mol, XLogP of 7.93, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoyl 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoate is sourced from PubChem (CID 170162418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).