[(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C18H26O2 — CID 126698232

IUPAC[(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCC1CCC(C(C)C)[C@@H](OC(=O)C2=CC3C=CC2C3)C1
InChIInChI=1S/C18H26O2/c1-11(2)15-7-4-12(3)8-17(15)20-18(19)16-10-13-5-6-14(16)9-13/h5-6,10-15,17H,4,7-9H2,1-3H3/t12?,13?,14?,15?,17-/m0/s1
InChIKeyPYWGHIXJDFITDY-SYRUZEPSSA-N
MW274.40 g/mol
LogP4.12
Rot. Bonds3

About [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

[(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 126698232) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID126698232
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCC1CCC(C(C)C)[C@@H](OC(=O)C2=CC3C=CC2C3)C1
InChIInChI=1S/C18H26O2/c1-11(2)15-7-4-12(3)8-17(15)20-18(19)16-10-13-5-6-14(16)9-13/h5-6,10-15,17H,4,7-9H2,1-3H3/t12?,13?,14?,15?,17-/m0/s1
InChIKeyPYWGHIXJDFITDY-SYRUZEPSSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.12
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 [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 126698232) is [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CC1CCC(C(C)C)[C@@H](OC(=O)C2=CC3C=CC2C3)C1.
What is the InChIKey of [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is PYWGHIXJDFITDY-SYRUZEPSSA-N. The full InChI is InChI=1S/C18H26O2/c1-11(2)15-7-4-12(3)8-17(15)20-18(19)16-10-13-5-6-14(16)9-13/h5-6,10-15,17H,4,7-9H2,1-3H3/t12?,13?,14?,15?,17-/m0/s1.
What are the key properties of [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
[(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 126698232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).