(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate

C16H18O3 — CID 2828212

IUPAC(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2C3CCCCC32)cc1
InChIInChI=1S/C16H18O3/c1-10(17)11-6-8-12(9-7-11)19-16(18)15-13-4-2-3-5-14(13)15/h6-9,13-15H,2-5H2,1H3
InChIKeyHSMYBDZETQHDIU-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.23
Rot. Bonds3

About (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate

(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 2828212) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID2828212
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2C3CCCCC32)cc1
InChIInChI=1S/C16H18O3/c1-10(17)11-6-8-12(9-7-11)19-16(18)15-13-4-2-3-5-14(13)15/h6-9,13-15H,2-5H2,1H3
InChIKeyHSMYBDZETQHDIU-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate (CID 2828212) is (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate is CC(=O)c1ccc(OC(=O)C2C3CCCCC32)cc1.
What is the InChIKey of (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is HSMYBDZETQHDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-10(17)11-6-8-12(9-7-11)19-16(18)15-13-4-2-3-5-14(13)15/h6-9,13-15H,2-5H2,1H3.
What are the key properties of (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate?
(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 2828212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).