[2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate

C24H28O2 — CID 66677458

IUPAC[2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate
SMILESCC(=C(OC(=O)c1ccccc1)C1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C24H28O2/c1-17(24(2,3)4)22(26-23(25)19-12-6-5-7-13-19)21-16-10-14-18-11-8-9-15-20(18)21/h5-9,11-13,15,21H,10,14,16H2,1-4H3
InChIKeyUOUXENOPNNGMHC-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.28
Rot. Bonds3

About [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate

[2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate (PubChem CID 66677458) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate.

Molecular Properties

Compound Name[2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate
PubChem CID66677458
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name[2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate
SMILESCC(=C(OC(=O)c1ccccc1)C1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C24H28O2/c1-17(24(2,3)4)22(26-23(25)19-12-6-5-7-13-19)21-16-10-14-18-11-8-9-15-20(18)21/h5-9,11-13,15,21H,10,14,16H2,1-4H3
InChIKeyUOUXENOPNNGMHC-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate?
The IUPAC name of [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate (CID 66677458) is [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate.
What is the SMILES notation for [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate?
The canonical SMILES for [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate is CC(=C(OC(=O)c1ccccc1)C1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate?
The InChIKey is UOUXENOPNNGMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-17(24(2,3)4)22(26-23(25)19-12-6-5-7-13-19)21-16-10-14-18-11-8-9-15-20(18)21/h5-9,11-13,15,21H,10,14,16H2,1-4H3.
What are the key properties of [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate?
[2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate has a molecular weight of 348.49 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate is sourced from PubChem (CID 66677458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).