methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate

C13H18O3 — CID 58689523

IUPACmethyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C)(C(C)=O)C2
InChIInChI=1S/C13H18O3/c1-8(11(15)16-4)13-6-10(13)5-12(3,7-13)9(2)14/h10H,1,5-7H2,2-4H3
InChIKeyKXSJEKPEGQAVNK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate

methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (PubChem CID 58689523) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
PubChem CID58689523
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C)(C(C)=O)C2
InChIInChI=1S/C13H18O3/c1-8(11(15)16-4)13-6-10(13)5-12(3,7-13)9(2)14/h10H,1,5-7H2,2-4H3
InChIKeyKXSJEKPEGQAVNK-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The IUPAC name of methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (CID 58689523) is methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The canonical SMILES for methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is C=C(C(=O)OC)C12CC1CC(C)(C(C)=O)C2.
What is the InChIKey of methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The InChIKey is KXSJEKPEGQAVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(11(15)16-4)13-6-10(13)5-12(3,7-13)9(2)14/h10H,1,5-7H2,2-4H3.
What are the key properties of methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyl-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is sourced from PubChem (CID 58689523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).