methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate

C9H12O3 — CID 54720249

IUPACmethyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCCC=C1
InChIInChI=1S/C9H12O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h3,5,10H,2,4,6H2,1H3
InChIKeyKEJDJLLXRYIMPX-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds1

About methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate

methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate (PubChem CID 54720249) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate
PubChem CID54720249
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCCC=C1
InChIInChI=1S/C9H12O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h3,5,10H,2,4,6H2,1H3
InChIKeyKEJDJLLXRYIMPX-UHFFFAOYSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate (CID 54720249) is methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate is COC(=O)C1=C(O)CCCC=C1.
What is the InChIKey of methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate?
The InChIKey is KEJDJLLXRYIMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h3,5,10H,2,4,6H2,1H3.
What are the key properties of methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate?
methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxycyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 54720249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).