butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O2 — CID 11074293

IUPACbutyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyRFIHUFUZAHTZOQ-AXFHLTTASA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds4

About butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11074293) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11074293
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namebutyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyRFIHUFUZAHTZOQ-AXFHLTTASA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22179006
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59000332
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
4-(2-ethynyl-4-methylcyclopentanecarbonyl)oxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174167674

Frequently Asked Questions

What is the IUPAC name of butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11074293) is butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RFIHUFUZAHTZOQ-AXFHLTTASA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11074293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).