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

C14H22O2 — CID 155012012

IUPAC4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H22O2/c1-10(2)4-3-7-16-14(15)13-9-11-5-6-12(13)8-11/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyWIMNJGWTPCUORW-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds5

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

4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155012012) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155012012
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H22O2/c1-10(2)4-3-7-16-14(15)13-9-11-5-6-12(13)8-11/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyWIMNJGWTPCUORW-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
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'}

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Related Compounds

butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
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-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157
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
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155012012) is 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)CCCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WIMNJGWTPCUORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)4-3-7-16-14(15)13-9-11-5-6-12(13)8-11/h5-6,10-13H,3-4,7-9H2,1-2H3.
What are the key properties of 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155012012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).