methyl 2-hydroxycyclohept-3-ene-1-carboxylate

C9H14O3 — CID 57434799

IUPACmethyl 2-hydroxycyclohept-3-ene-1-carboxylate
SMILESCOC(=O)C1CCCC=CC1O
InChIInChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h4,6-8,10H,2-3,5H2,1H3
InChIKeyQROVLJVOOAALCN-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds1

About methyl 2-hydroxycyclohept-3-ene-1-carboxylate

methyl 2-hydroxycyclohept-3-ene-1-carboxylate (PubChem CID 57434799) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-hydroxycyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxycyclohept-3-ene-1-carboxylate
PubChem CID57434799
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-hydroxycyclohept-3-ene-1-carboxylate
SMILESCOC(=O)C1CCCC=CC1O
InChIInChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h4,6-8,10H,2-3,5H2,1H3
InChIKeyQROVLJVOOAALCN-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxycyclohept-3-ene-1-carboxylate?
The IUPAC name of methyl 2-hydroxycyclohept-3-ene-1-carboxylate (CID 57434799) is methyl 2-hydroxycyclohept-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxycyclohept-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxycyclohept-3-ene-1-carboxylate is COC(=O)C1CCCC=CC1O.
What is the InChIKey of methyl 2-hydroxycyclohept-3-ene-1-carboxylate?
The InChIKey is QROVLJVOOAALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h4,6-8,10H,2-3,5H2,1H3.
What are the key properties of methyl 2-hydroxycyclohept-3-ene-1-carboxylate?
methyl 2-hydroxycyclohept-3-ene-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxycyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 57434799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).