dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate

C15H22O4 — CID 11601407

IUPACdimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C1(C)CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O4/c1-5-7-15(12(16)18-3,13(17)19-4)9-6-8-14(2)10-11-14/h5-6,8H,1,7,9-11H2,2-4H3/b8-6+
InChIKeyFLEOHGJJBVGPQR-SOFGYWHQSA-N
MW266.34 g/mol
LogP2.64
Rot. Bonds7

About dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 11601407) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID11601407
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C1(C)CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O4/c1-5-7-15(12(16)18-3,13(17)19-4)9-6-8-14(2)10-11-14/h5-6,8H,1,7,9-11H2,2-4H3/b8-6+
InChIKeyFLEOHGJJBVGPQR-SOFGYWHQSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate (CID 11601407) is dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/C1(C)CC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is FLEOHGJJBVGPQR-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-7-15(12(16)18-3,13(17)19-4)9-6-8-14(2)10-11-14/h5-6,8H,1,7,9-11H2,2-4H3/b8-6+.
What are the key properties of dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11601407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).