(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid

C10H12O2 — CID 44607797

IUPAC(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H12O2/c11-10(12)4-3-9-6-7-1-2-8(9)5-7/h1-4,7-9H,5-6H2,(H,11,12)/b4-3+/t7-,8+,9?/m1/s1
InChIKeyPSQVRPSVCYLDTE-XSXCAFCXSA-N
MW164.20 g/mol
LogP1.84
Rot. Bonds2

About (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid

(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid (PubChem CID 44607797) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid
PubChem CID44607797
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H12O2/c11-10(12)4-3-9-6-7-1-2-8(9)5-7/h1-4,7-9H,5-6H2,(H,11,12)/b4-3+/t7-,8+,9?/m1/s1
InChIKeyPSQVRPSVCYLDTE-XSXCAFCXSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene
CID 54145827
(E)-2-(2-bicyclo[2.2.1]hept-5-enyl)ethenamine
CID 89078069
(1S,4S)-5-[(E)-prop-1-enyl]bicyclo[2.2.1]hept-2-ene
CID 58746218
(4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 118065983
(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene
CID 6427482
(5R)-5-ethenylbicyclo[2.2.1]hept-2-ene
CID 6428575
5-but-1-enylbicyclo[2.2.1]hept-2-ene
CID 54508174
5-[(E)-pent-1-enyl]bicyclo[2.2.1]hept-2-ene
CID 18522509
(E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol
CID 12567594
sodium;bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;hydride
CID 173449401
(E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid
CID 166666569
N,N'-bis[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]oxamide
CID 124764212

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid (CID 44607797) is (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid is O=C(O)/C=C/C1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid?
The InChIKey is PSQVRPSVCYLDTE-XSXCAFCXSA-N. The full InChI is InChI=1S/C10H12O2/c11-10(12)4-3-9-6-7-1-2-8(9)5-7/h1-4,7-9H,5-6H2,(H,11,12)/b4-3+/t7-,8+,9?/m1/s1.
What are the key properties of (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid?
(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid has a molecular weight of 164.20 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid is sourced from PubChem (CID 44607797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).