propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate

C11H14O5 — CID 153399185

IUPACpropyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate
SMILESCCCOC(=O)C1C=CC(O)=C(O)C(O)=C1
InChIInChI=1S/C11H14O5/c1-2-5-16-11(15)7-3-4-8(12)10(14)9(13)6-7/h3-4,6-7,12-14H,2,5H2,1H3
InChIKeyPQPVXDCTMBHVHU-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.90
Rot. Bonds3

About propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate

propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate (PubChem CID 153399185) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namepropyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate
PubChem CID153399185
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namepropyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate
SMILESCCCOC(=O)C1C=CC(O)=C(O)C(O)=C1
InChIInChI=1S/C11H14O5/c1-2-5-16-11(15)7-3-4-8(12)10(14)9(13)6-7/h3-4,6-7,12-14H,2,5H2,1H3
InChIKeyPQPVXDCTMBHVHU-UHFFFAOYSA-N
XLogP1.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate?
The IUPAC name of propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate (CID 153399185) is propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate.
What is the SMILES notation for propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate?
The canonical SMILES for propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate is CCCOC(=O)C1C=CC(O)=C(O)C(O)=C1.
What is the InChIKey of propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate?
The InChIKey is PQPVXDCTMBHVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-5-16-11(15)7-3-4-8(12)10(14)9(13)6-7/h3-4,6-7,12-14H,2,5H2,1H3.
What are the key properties of propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate?
propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,5-trihydroxycyclohepta-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 153399185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).