3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid

C16H26O4 — CID 139983693

IUPAC3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1(C(C)(C)C)CC(C(=O)O)=CC(C(C)(C)C)=C1O
InChIInChI=1S/C16H26O4/c1-14(2,3)11-8-10(13(18)19)9-16(20-7,12(11)17)15(4,5)6/h8,17H,9H2,1-7H3,(H,18,19)
InChIKeyREUDAGIPZMHKBO-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.69
Rot. Bonds2

About 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid

3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 139983693) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID139983693
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1(C(C)(C)C)CC(C(=O)O)=CC(C(C)(C)C)=C1O
InChIInChI=1S/C16H26O4/c1-14(2,3)11-8-10(13(18)19)9-16(20-7,12(11)17)15(4,5)6/h8,17H,9H2,1-7H3,(H,18,19)
InChIKeyREUDAGIPZMHKBO-UHFFFAOYSA-N
XLogP3.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid (CID 139983693) is 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid is COC1(C(C)(C)C)CC(C(=O)O)=CC(C(C)(C)C)=C1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is REUDAGIPZMHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2,3)11-8-10(13(18)19)9-16(20-7,12(11)17)15(4,5)6/h8,17H,9H2,1-7H3,(H,18,19).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid?
3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-5-methoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 139983693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).