1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H26O2 — CID 69369090

IUPAC1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(CC1CCCCC1)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C17H26O2/c1-12(9-13-5-3-2-4-6-13)19-17(18)16-11-14-7-8-15(16)10-14/h7-8,12-16H,2-6,9-11H2,1H3
InChIKeyPMPOIZFJJWLRRO-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds4

About 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 69369090) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID69369090
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(CC1CCCCC1)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C17H26O2/c1-12(9-13-5-3-2-4-6-13)19-17(18)16-11-14-7-8-15(16)10-14/h7-8,12-16H,2-6,9-11H2,1H3
InChIKeyPMPOIZFJJWLRRO-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101371570
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
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
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
(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70992434
1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012026
[(2S)-2-methyloxolan-2-yl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124638032
[(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
[methyl-di(propan-2-yl)silyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 141103584
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 69369090) is 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(CC1CCCCC1)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PMPOIZFJJWLRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(9-13-5-3-2-4-6-13)19-17(18)16-11-14-7-8-15(16)10-14/h7-8,12-16H,2-6,9-11H2,1H3.
What are the key properties of 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 69369090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).