3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid

C17H28O3 — CID 66729300

IUPAC3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid
SMILESCC(C)(C)C1=C(O)C(CCC(=O)O)=CC(C(C)(C)C)C1
InChIInChI=1S/C17H28O3/c1-16(2,3)12-9-11(7-8-14(18)19)15(20)13(10-12)17(4,5)6/h9,12,20H,7-8,10H2,1-6H3,(H,18,19)
InChIKeyQSCICNBGQUPPOB-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.70
Rot. Bonds3

About 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid

3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid (PubChem CID 66729300) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid
PubChem CID66729300
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid
SMILESCC(C)(C)C1=C(O)C(CCC(=O)O)=CC(C(C)(C)C)C1
InChIInChI=1S/C17H28O3/c1-16(2,3)12-9-11(7-8-14(18)19)15(20)13(10-12)17(4,5)6/h9,12,20H,7-8,10H2,1-6H3,(H,18,19)
InChIKeyQSCICNBGQUPPOB-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid (CID 66729300) is 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid is CC(C)(C)C1=C(O)C(CCC(=O)O)=CC(C(C)(C)C)C1.
What is the InChIKey of 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid?
The InChIKey is QSCICNBGQUPPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-16(2,3)12-9-11(7-8-14(18)19)15(20)13(10-12)17(4,5)6/h9,12,20H,7-8,10H2,1-6H3,(H,18,19).
What are the key properties of 3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid?
3-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-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-(3,5-ditert-butyl-6-hydroxycyclohexa-1,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 66729300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).