(E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid

C13H18O2 — CID 166666569

IUPAC(E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid
SMILESC/C(=C\C1CC2C=CC1C2)CCC(=O)O
InChIInChI=1S/C13H18O2/c1-9(2-5-13(14)15)6-12-8-10-3-4-11(12)7-10/h3-4,6,10-12H,2,5,7-8H2,1H3,(H,14,15)/b9-6+
InChIKeyPYMRMALTLUGLFC-RMKNXTFCSA-N
MW206.28 g/mol
LogP3.01
Rot. Bonds4

About (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid

(E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid (PubChem CID 166666569) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid
PubChem CID166666569
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid
SMILESC/C(=C\C1CC2C=CC1C2)CCC(=O)O
InChIInChI=1S/C13H18O2/c1-9(2-5-13(14)15)6-12-8-10-3-4-11(12)7-10/h3-4,6,10-12H,2,5,7-8H2,1H3,(H,14,15)/b9-6+
InChIKeyPYMRMALTLUGLFC-RMKNXTFCSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.01
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

5-(2-methylhex-1-enyl)bicyclo[2.2.1]hept-2-ene
CID 54568548
(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal
CID 15103188
(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid
CID 44607797
5-(2-ethylhex-1-enyl)bicyclo[2.2.1]hept-2-ene
CID 139788665
4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
CID 57210651
(4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 118065983
(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide
CID 98459403
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid
CID 43774822
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
sodium;bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;hydride
CID 173449401
(1S,4S)-5-[(E)-prop-1-enyl]bicyclo[2.2.1]hept-2-ene
CID 58746218

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid?
The IUPAC name of (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid (CID 166666569) is (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid.
What is the SMILES notation for (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid?
The canonical SMILES for (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid is C/C(=C\C1CC2C=CC1C2)CCC(=O)O.
What is the InChIKey of (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid?
The InChIKey is PYMRMALTLUGLFC-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2-5-13(14)15)6-12-8-10-3-4-11(12)7-10/h3-4,6,10-12H,2,5,7-8H2,1H3,(H,14,15)/b9-6+.
What are the key properties of (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid?
(E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-4-enoic acid is sourced from PubChem (CID 166666569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).