methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate

C12H16O3 — CID 12000247

IUPACmethyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@]12CC(C(C)=O)C[C@H]1C2
InChIInChI=1S/C12H16O3/c1-7(11(14)15-3)12-5-9(8(2)13)4-10(12)6-12/h9-10H,1,4-6H2,2-3H3/t9?,10-,12+/m0/s1
InChIKeyYEYBRADFARDQNC-OJBNZGHXSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds3

About methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate

methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate (PubChem CID 12000247) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate
PubChem CID12000247
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@]12CC(C(C)=O)C[C@H]1C2
InChIInChI=1S/C12H16O3/c1-7(11(14)15-3)12-5-9(8(2)13)4-10(12)6-12/h9-10H,1,4-6H2,2-3H3/t9?,10-,12+/m0/s1
InChIKeyYEYBRADFARDQNC-OJBNZGHXSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
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-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate (CID 12000247) is methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate is C=C(C(=O)OC)[C@]12CC(C(C)=O)C[C@H]1C2.
What is the InChIKey of methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
The InChIKey is YEYBRADFARDQNC-OJBNZGHXSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(11(14)15-3)12-5-9(8(2)13)4-10(12)6-12/h9-10H,1,4-6H2,2-3H3/t9?,10-,12+/m0/s1.
What are the key properties of methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate is sourced from PubChem (CID 12000247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).