methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate

C12H18O2 — CID 101139160

IUPACmethyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
SMILESCOC(=O)C/C=C/C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H18O2/c1-14-12(13)8-4-7-11-9-5-2-3-6-10(9)11/h4,7,9-11H,2-3,5-6,8H2,1H3/b7-4+/t9-,10+,11?
InChIKeyJWMTWYSPANFWRL-VIUQCORFSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds3

About methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate

methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate (PubChem CID 101139160) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
PubChem CID101139160
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
SMILESCOC(=O)C/C=C/C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C12H18O2/c1-14-12(13)8-4-7-11-9-5-2-3-6-10(9)11/h4,7,9-11H,2-3,5-6,8H2,1H3/b7-4+/t9-,10+,11?
InChIKeyJWMTWYSPANFWRL-VIUQCORFSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-4-(oxan-2-yl)but-3-enoate
CID 117267638
methyl (Z)-4-(thian-4-yl)but-3-enoate
CID 117267379
methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate
CID 153475100
methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
CID 117267386
methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl (Z)-5-(1-propan-2-ylpiperidin-2-yl)pent-3-enoate
CID 117267758
methyl 6-(bicyclo[4.1.0]heptane-7-carbonylamino)hexanoate
CID 79173602
5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate
CID 146659879
methyl (Z)-5-(oxan-3-yl)pent-3-enoate
CID 117267802
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57325719
methyl 6-(cyclopentylamino)-6-oxohexanoate
CID 162372122
cyclohexanol;dimethyl hexanedioate
CID 19805859

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate?
The IUPAC name of methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate (CID 101139160) is methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate is COC(=O)C/C=C/C1[C@H]2CCCC[C@@H]12.
What is the InChIKey of methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate?
The InChIKey is JWMTWYSPANFWRL-VIUQCORFSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-12(13)8-4-7-11-9-5-2-3-6-10(9)11/h4,7,9-11H,2-3,5-6,8H2,1H3/b7-4+/t9-,10+,11?.
What are the key properties of methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate?
methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate is sourced from PubChem (CID 101139160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).