1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H16O3 — CID 22250739

IUPAC1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(O)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C11H16O3/c1-2-10(12)14-11(13)9-6-7-3-4-8(9)5-7/h3-4,7-10,12H,2,5-6H2,1H3
InChIKeyCNTJLEDTCXDDDB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.47
Rot. Bonds3

About 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22250739) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22250739
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(O)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C11H16O3/c1-2-10(12)14-11(13)9-6-7-3-4-8(9)5-7/h3-4,7-10,12H,2,5-6H2,1H3
InChIKeyCNTJLEDTCXDDDB-UHFFFAOYSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101371570
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70992434
1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012026
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69369090
(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59385655
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157
trimethylsilyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14391647
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22250739) is 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(O)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CNTJLEDTCXDDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-10(12)14-11(13)9-6-7-3-4-8(9)5-7/h3-4,7-10,12H,2,5-6H2,1H3.
What are the key properties of 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22250739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).