dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate

C15H22O7 — CID 135022397

IUPACdimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1/C=C/COC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O7/c1-14(2,3)22-13(18)21-8-6-7-10-9-15(10,11(16)19-4)12(17)20-5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyKIIQNROXHMPBDA-VOTSOKGWSA-N
MW314.33 g/mol
LogP1.85
Rot. Bonds5

About dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 135022397) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID135022397
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namedimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1/C=C/COC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O7/c1-14(2,3)22-13(18)21-8-6-7-10-9-15(10,11(16)19-4)12(17)20-5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyKIIQNROXHMPBDA-VOTSOKGWSA-N
XLogP1.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
dimethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 14044385
Methyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
CID 21750456
Dimethyl 2-[3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate
CID 53873495
dimethyl 2-[(1E)-3-(oxan-2-yloxy)hepta-1,5-dienyl]cyclopropane-1,1-dicarboxylate
CID 70604098
dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 11056118
Diethyl 3-methyl-6,10-dioxaspiro[4.5]dec-1-ene-4,4-dicarboxylate
CID 13234726
cis-diethyl (2R,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylcyclopropane-1,1-dicarboxylate
CID 21679064
trans-diethyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methylcyclopropane-1,1-dicarboxylate
CID 21679065

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate (CID 135022397) is dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1/C=C/COC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is KIIQNROXHMPBDA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O7/c1-14(2,3)22-13(18)21-8-6-7-10-9-15(10,11(16)19-4)12(17)20-5/h6-7,10H,8-9H2,1-5H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 314.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135022397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).