methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate

C21H30O2 — CID 101429664

IUPACmethyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate
SMILESCCCCC1(CC(C)=C(C)C)CC1(C(=O)OC)c1ccccc1
InChIInChI=1S/C21H30O2/c1-6-7-13-20(14-17(4)16(2)3)15-21(20,19(22)23-5)18-11-9-8-10-12-18/h8-12H,6-7,13-15H2,1-5H3
InChIKeyKJPOZGVVVKLODL-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.42
Rot. Bonds7

About methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate

methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate (PubChem CID 101429664) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate
PubChem CID101429664
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namemethyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate
SMILESCCCCC1(CC(C)=C(C)C)CC1(C(=O)OC)c1ccccc1
InChIInChI=1S/C21H30O2/c1-6-7-13-20(14-17(4)16(2)3)15-21(20,19(22)23-5)18-11-9-8-10-12-18/h8-12H,6-7,13-15H2,1-5H3
InChIKeyKJPOZGVVVKLODL-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Ibuprofen, (-)-
CID 114864
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate (CID 101429664) is methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate is CCCCC1(CC(C)=C(C)C)CC1(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate?
The InChIKey is KJPOZGVVVKLODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-6-7-13-20(14-17(4)16(2)3)15-21(20,19(22)23-5)18-11-9-8-10-12-18/h8-12H,6-7,13-15H2,1-5H3.
What are the key properties of methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate?
methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-2-(2,3-dimethylbut-2-enyl)-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 101429664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).