1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one

C25H34O3 — CID 140967853

IUPAC1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one
SMILESCc1c(CCC(=O)CCc2ccc(C(C)C)c(O)c2C)ccc(C(C)C)c1O
InChIInChI=1S/C25H34O3/c1-15(2)22-13-9-19(17(5)24(22)27)7-11-21(26)12-8-20-10-14-23(16(3)4)25(28)18(20)6/h9-10,13-16,27-28H,7-8,11-12H2,1-6H3
InChIKeyGQBNZDADAGCGSN-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.10
Rot. Bonds8

About 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one

1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one (PubChem CID 140967853) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one
PubChem CID140967853
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one
SMILESCc1c(CCC(=O)CCc2ccc(C(C)C)c(O)c2C)ccc(C(C)C)c1O
InChIInChI=1S/C25H34O3/c1-15(2)22-13-9-19(17(5)24(22)27)7-11-21(26)12-8-20-10-14-23(16(3)4)25(28)18(20)6/h9-10,13-16,27-28H,7-8,11-12H2,1-6H3
InChIKeyGQBNZDADAGCGSN-UHFFFAOYSA-N
XLogP6.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)propan-2-one
CID 84674442
3-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 84687629
1-ethyl-2,3-dimethyl-4-propan-2-ylbenzene
CID 145053588
2-(3-aminopropyl)-6-ethyl-3-propan-2-ylphenol
CID 117316995
2-(2-hydroxy-3-methyl-6-propan-2-ylphenyl)acetic acid
CID 84676017
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
propyl 3-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 22644094
2-(3-ethyl-2-hydroxy-6-propan-2-ylphenyl)propanoic acid
CID 117345076
2-(2-hydroxyethyl)-3,6-di(propan-2-yl)phenol
CID 117318714
3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 84699462
3-(5-bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
CID 102100748
1,5-bis(2-hydroxy-5-propan-2-yloxyphenyl)pentan-3-one
CID 154180149

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one (CID 140967853) is 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one is Cc1c(CCC(=O)CCc2ccc(C(C)C)c(O)c2C)ccc(C(C)C)c1O.
What is the InChIKey of 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one?
The InChIKey is GQBNZDADAGCGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-15(2)22-13-9-19(17(5)24(22)27)7-11-21(26)12-8-20-10-14-23(16(3)4)25(28)18(20)6/h9-10,13-16,27-28H,7-8,11-12H2,1-6H3.
What are the key properties of 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one?
1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one has a molecular weight of 382.54 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-hydroxy-2-methyl-4-propan-2-ylphenyl)pentan-3-one is sourced from PubChem (CID 140967853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).