1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one

C25H38O3 — CID 175915985

IUPAC1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC(C)(C)C1=CC(CC(=O)CC2=CCC(C)(O)C(C(C)(C)C)=C2)=CCC1(C)O
InChIInChI=1S/C25H38O3/c1-22(2,3)20-15-17(9-11-24(20,7)27)13-19(26)14-18-10-12-25(8,28)21(16-18)23(4,5)6/h9-10,15-16,27-28H,11-14H2,1-8H3
InChIKeyBPASRYOEXCPMCW-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.44
Rot. Bonds4

About 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one

1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one (PubChem CID 175915985) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one
PubChem CID175915985
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one
SMILESCC(C)(C)C1=CC(CC(=O)CC2=CCC(C)(O)C(C(C)(C)C)=C2)=CCC1(C)O
InChIInChI=1S/C25H38O3/c1-22(2,3)20-15-17(9-11-24(20,7)27)13-19(26)14-18-10-12-25(8,28)21(16-18)23(4,5)6/h9-10,15-16,27-28H,11-14H2,1-8H3
InChIKeyBPASRYOEXCPMCW-UHFFFAOYSA-N
XLogP5.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
The IUPAC name of 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one (CID 175915985) is 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
The canonical SMILES for 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one is CC(C)(C)C1=CC(CC(=O)CC2=CCC(C)(O)C(C(C)(C)C)=C2)=CCC1(C)O.
What is the InChIKey of 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
The InChIKey is BPASRYOEXCPMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-22(2,3)20-15-17(9-11-24(20,7)27)13-19(26)14-18-10-12-25(8,28)21(16-18)23(4,5)6/h9-10,15-16,27-28H,11-14H2,1-8H3.
What are the key properties of 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one?
1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one has a molecular weight of 386.58 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-tert-butyl-4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)propan-2-one is sourced from PubChem (CID 175915985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).