4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H18O3 — CID 22987067

IUPAC4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCO)C1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c13-5-1-2-6-15-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11,13H,1-2,5-8H2
InChIKeyOZCOWTCSHRARFI-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds5

About 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22987067) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22987067
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCO)C1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c13-5-1-2-6-15-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11,13H,1-2,5-8H2
InChIKeyOZCOWTCSHRARFI-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
(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
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59000332

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22987067) is 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCCCO)C1CC2C=CC1C2.
What is the InChIKey of 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OZCOWTCSHRARFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-5-1-2-6-15-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11,13H,1-2,5-8H2.
What are the key properties of 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22987067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).