propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol

C15H26O6 — CID 175041880

IUPACpropanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol
SMILESCC1=CC(O)=CC(C)C1(C)O.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C9H14O2.2C3H6O2/c1-6-4-8(10)5-7(2)9(6,3)11;2*1-2-3(4)5/h4-6,10-11H,1-3H3;2*2H2,1H3,(H,4,5)
InChIKeyZAMJEVFPOUFCII-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.74
Rot. Bonds2

About propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol

propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol (PubChem CID 175041880) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Namepropanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol
PubChem CID175041880
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Namepropanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol
SMILESCC1=CC(O)=CC(C)C1(C)O.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C9H14O2.2C3H6O2/c1-6-4-8(10)5-7(2)9(6,3)11;2*1-2-3(4)5/h4-6,10-11H,1-3H3;2*2H2,1H3,(H,4,5)
InChIKeyZAMJEVFPOUFCII-UHFFFAOYSA-N
XLogP2.74
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol?
The IUPAC name of propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol (CID 175041880) is propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol is CC1=CC(O)=CC(C)C1(C)O.CCC(=O)O.CCC(=O)O.
What is the InChIKey of propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol?
The InChIKey is ZAMJEVFPOUFCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.2C3H6O2/c1-6-4-8(10)5-7(2)9(6,3)11;2*1-2-3(4)5/h4-6,10-11H,1-3H3;2*2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol?
propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol has a molecular weight of 302.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 175041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).