2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

C9H12O2 — CID 102120201

IUPAC2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)CC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,10,11)/t6-,7+,8?/m1/s1
InChIKeyHRVGJQMCNYJEHM-KVARREAHSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds2

About 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 102120201) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID102120201
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)CC1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,10,11)/t6-,7+,8?/m1/s1
InChIKeyHRVGJQMCNYJEHM-KVARREAHSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid
CID 43774822
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
CID 59748221
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-phenylacetamide
CID 134224964
2-bicyclo[2.2.1]hept-5-enylmethyl(dihydroxy)silane
CID 71356096
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
benzyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012287
4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid
CID 154068975
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 44889483
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-butylacetamide
CID 20649897
4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
CID 57210651

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 102120201) is 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is O=C(O)CC1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is HRVGJQMCNYJEHM-KVARREAHSA-N. The full InChI is InChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,10,11)/t6-,7+,8?/m1/s1.
What are the key properties of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 152.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 102120201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).