hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate

C14H22O2 — CID 141291673

IUPAChexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCCCCCOC(=O)C12C=CC(CC1)C2
InChIInChI=1S/C14H22O2/c1-2-3-4-5-10-16-13(15)14-8-6-12(11-14)7-9-14/h6,8,12H,2-5,7,9-11H2,1H3
InChIKeyCSCHCRYYHPOFKU-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds6

About hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate

hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 141291673) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Namehexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID141291673
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namehexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCCCCCOC(=O)C12C=CC(CC1)C2
InChIInChI=1S/C14H22O2/c1-2-3-4-5-10-16-13(15)14-8-6-12(11-14)7-9-14/h6,8,12H,2-5,7,9-11H2,1H3
InChIKeyCSCHCRYYHPOFKU-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.47
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

dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
heptyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 61302079
tridecyl adamantane-1-carboxylate
CID 585445
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate
CID 67522932
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911

Frequently Asked Questions

What is the IUPAC name of hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 141291673) is hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate is CCCCCCOC(=O)C12C=CC(CC1)C2.
What is the InChIKey of hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is CSCHCRYYHPOFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-4-5-10-16-13(15)14-8-6-12(11-14)7-9-14/h6,8,12H,2-5,7,9-11H2,1H3.
What are the key properties of hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl bicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 141291673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).