[(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate

C21H24O3 — CID 25023173

IUPAC[(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate
SMILESC=CC[C@@H](OC=C)C(C)(C)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H24O3/c1-5-9-19(23-6-2)21(3,4)15-24-20(22)18-13-12-16-10-7-8-11-17(16)14-18/h5-8,10-14,19H,1-2,9,15H2,3-4H3/t19-/m1/s1
InChIKeyBEQSHUUMRBHMMH-LJQANCHMSA-N
MW324.42 g/mol
LogP5.13
Rot. Bonds8

About [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate

[(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate (PubChem CID 25023173) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate
PubChem CID25023173
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate
SMILESC=CC[C@@H](OC=C)C(C)(C)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H24O3/c1-5-9-19(23-6-2)21(3,4)15-24-20(22)18-13-12-16-10-7-8-11-17(16)14-18/h5-8,10-14,19H,1-2,9,15H2,3-4H3/t19-/m1/s1
InChIKeyBEQSHUUMRBHMMH-LJQANCHMSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate?
The IUPAC name of [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate (CID 25023173) is [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate?
The canonical SMILES for [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate is C=CC[C@@H](OC=C)C(C)(C)COC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate?
The InChIKey is BEQSHUUMRBHMMH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24O3/c1-5-9-19(23-6-2)21(3,4)15-24-20(22)18-13-12-16-10-7-8-11-17(16)14-18/h5-8,10-14,19H,1-2,9,15H2,3-4H3/t19-/m1/s1.
What are the key properties of [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate?
[(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethenoxy-2,2-dimethylhex-5-enyl] naphthalene-2-carboxylate is sourced from PubChem (CID 25023173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).