2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate

C27H32O2 — CID 172780327

IUPAC2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate
SMILESCC(C)(OC(=O)c1cccc2c(C3CC4C=CC3C4)cccc12)C1CCCCC1
InChIInChI=1S/C27H32O2/c1-27(2,20-8-4-3-5-9-20)29-26(28)24-13-7-10-21-22(24)11-6-12-23(21)25-17-18-14-15-19(25)16-18/h6-7,10-15,18-20,25H,3-5,8-9,16-17H2,1-2H3
InChIKeyOEABKRGWRSCVDL-UHFFFAOYSA-N
MW388.55 g/mol
LogP7.04
Rot. Bonds4

About 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate

2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate (PubChem CID 172780327) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate
PubChem CID172780327
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate
SMILESCC(C)(OC(=O)c1cccc2c(C3CC4C=CC3C4)cccc12)C1CCCCC1
InChIInChI=1S/C27H32O2/c1-27(2,20-8-4-3-5-9-20)29-26(28)24-13-7-10-21-22(24)11-6-12-23(21)25-17-18-14-15-19(25)16-18/h6-7,10-15,18-20,25H,3-5,8-9,16-17H2,1-2H3
InChIKeyOEABKRGWRSCVDL-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate?
The IUPAC name of 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate (CID 172780327) is 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate is CC(C)(OC(=O)c1cccc2c(C3CC4C=CC3C4)cccc12)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate?
The InChIKey is OEABKRGWRSCVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2/c1-27(2,20-8-4-3-5-9-20)29-26(28)24-13-7-10-21-22(24)11-6-12-23(21)25-17-18-14-15-19(25)16-18/h6-7,10-15,18-20,25H,3-5,8-9,16-17H2,1-2H3.
What are the key properties of 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate?
2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate has a molecular weight of 388.55 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 5-(2-bicyclo[2.2.1]hept-5-enyl)naphthalene-1-carboxylate is sourced from PubChem (CID 172780327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).