3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid

C17H28O3 — CID 19782908

IUPAC3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid
SMILESCC(C)(C)C1(C(C)(C)C)CC(CCC(=O)O)=CC=C1O
InChIInChI=1S/C17H28O3/c1-15(2,3)17(16(4,5)6)11-12(7-9-13(17)18)8-10-14(19)20/h7,9,18H,8,10-11H2,1-6H3,(H,19,20)
InChIKeyOGANUSQCSVFGLN-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.70
Rot. Bonds3

About 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid

3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid (PubChem CID 19782908) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid
PubChem CID19782908
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid
SMILESCC(C)(C)C1(C(C)(C)C)CC(CCC(=O)O)=CC=C1O
InChIInChI=1S/C17H28O3/c1-15(2,3)17(16(4,5)6)11-12(7-9-13(17)18)8-10-14(19)20/h7,9,18H,8,10-11H2,1-6H3,(H,19,20)
InChIKeyOGANUSQCSVFGLN-UHFFFAOYSA-N
XLogP4.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid?
The IUPAC name of 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid (CID 19782908) is 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid is CC(C)(C)C1(C(C)(C)C)CC(CCC(=O)O)=CC=C1O.
What is the InChIKey of 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid?
The InChIKey is OGANUSQCSVFGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-15(2,3)17(16(4,5)6)11-12(7-9-13(17)18)8-10-14(19)20/h7,9,18H,8,10-11H2,1-6H3,(H,19,20).
What are the key properties of 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid?
3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid has a molecular weight of 280.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl)propanoic acid is sourced from PubChem (CID 19782908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).