bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate

C18H26O6 — CID 141176548

IUPACbis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate
SMILESC=CCOC(=O)C(CCC1(CC(=O)OCC)CC1)C(=O)OCC=C
InChIInChI=1S/C18H26O6/c1-4-11-23-16(20)14(17(21)24-12-5-2)7-8-18(9-10-18)13-15(19)22-6-3/h4-5,14H,1-2,6-13H2,3H3
InChIKeyPWXUZJHQTFZLGO-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.57
Rot. Bonds12

About bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate

bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate (PubChem CID 141176548) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate
PubChem CID141176548
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namebis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate
SMILESC=CCOC(=O)C(CCC1(CC(=O)OCC)CC1)C(=O)OCC=C
InChIInChI=1S/C18H26O6/c1-4-11-23-16(20)14(17(21)24-12-5-2)7-8-18(9-10-18)13-15(19)22-6-3/h4-5,14H,1-2,6-13H2,3H3
InChIKeyPWXUZJHQTFZLGO-UHFFFAOYSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate with MolForge

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Related Compounds

1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
CID 70677213
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate
CID 91190874
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
ethyl 2-[1-(3-oxobutyl)cyclohexyl]acetate
CID 174738160
4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid
CID 67499628
4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid
CID 70315449
prop-2-enyl 2-[1-(aminomethyl)cyclohexyl]acetate;hydrochloride
CID 66743418
ethyl 2-(4-ethylpiperidin-4-yl)acetate
CID 167523554
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
bis(prop-2-enyl) 2-(2-morpholin-4-ylethyl)propanedioate
CID 57309456

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate (CID 141176548) is bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate is C=CCOC(=O)C(CCC1(CC(=O)OCC)CC1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate?
The InChIKey is PWXUZJHQTFZLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-4-11-23-16(20)14(17(21)24-12-5-2)7-8-18(9-10-18)13-15(19)22-6-3/h4-5,14H,1-2,6-13H2,3H3.
What are the key properties of bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate?
bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate has a molecular weight of 338.40 g/mol, XLogP of 2.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate is sourced from PubChem (CID 141176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).