methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H14O3 — CID 59557493

IUPACmethyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(CO)CC2C=CC1C2
InChIInChI=1S/C10H14O3/c1-13-9(12)10(6-11)5-7-2-3-8(10)4-7/h2-3,7-8,11H,4-6H2,1H3
InChIKeyLTHPFMULBHGATE-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.73
Rot. Bonds2

About methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59557493) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59557493
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(CO)CC2C=CC1C2
InChIInChI=1S/C10H14O3/c1-13-9(12)10(6-11)5-7-2-3-8(10)4-7/h2-3,7-8,11H,4-6H2,1H3
InChIKeyLTHPFMULBHGATE-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.73
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-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59557493) is methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1(CO)CC2C=CC1C2.
What is the InChIKey of methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LTHPFMULBHGATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-13-9(12)10(6-11)5-7-2-3-8(10)4-7/h2-3,7-8,11H,4-6H2,1H3.
What are the key properties of methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59557493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).