dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid

C33H54O13 — CID 159639708

IUPACdimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid
SMILESC.CC(C)=O.CCC[C@H]1CC1(C(=O)O)C(=O)O.CCC[C@H]1CC1(C(=O)OC)C(=O)OC.CCC[C@H]1CC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C11H16O4.C10H16O4.C8H12O4.C3H6O.CH4/c1-4-5-7-6-11(7)8(12)14-10(2,3)15-9(11)13;1-4-5-7-6-10(7,8(11)13-2)9(12)14-3;1-2-3-5-4-8(5,6(9)10)7(11)12;1-3(2)4;/h7H,4-6H2,1-3H3;7H,4-6H2,1-3H3;5H,2-4H2,1H3,(H,9,10)(H,11,12);1-2H3;1H4/t2*7-;5-;;/m000../s1
InChIKeyMQESGVWTQAWQPW-PQGCQDEPSA-N
MW658.78 g/mol
LogP4.96
Rot. Bonds10

About dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid

dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid (PubChem CID 159639708) has the molecular formula C33H54O13 and a molecular weight of 658.78 g/mol. Its IUPAC name is dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Namedimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid
PubChem CID159639708
Molecular FormulaC33H54O13
Molecular Weight658.78 g/mol
Exact Mass658.36
IUPAC Namedimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid
SMILESC.CC(C)=O.CCC[C@H]1CC1(C(=O)O)C(=O)O.CCC[C@H]1CC1(C(=O)OC)C(=O)OC.CCC[C@H]1CC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C11H16O4.C10H16O4.C8H12O4.C3H6O.CH4/c1-4-5-7-6-11(7)8(12)14-10(2,3)15-9(11)13;1-4-5-7-6-10(7,8(11)13-2)9(12)14-3;1-2-3-5-4-8(5,6(9)10)7(11)12;1-3(2)4;/h7H,4-6H2,1-3H3;7H,4-6H2,1-3H3;5H,2-4H2,1H3,(H,9,10)(H,11,12);1-2H3;1H4/t2*7-;5-;;/m000../s1
InChIKeyMQESGVWTQAWQPW-PQGCQDEPSA-N
XLogP4.96
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid?
The IUPAC name of dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid (CID 159639708) is dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid is C.CC(C)=O.CCC[C@H]1CC1(C(=O)O)C(=O)O.CCC[C@H]1CC1(C(=O)OC)C(=O)OC.CCC[C@H]1CC12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid?
The InChIKey is MQESGVWTQAWQPW-PQGCQDEPSA-N. The full InChI is InChI=1S/C11H16O4.C10H16O4.C8H12O4.C3H6O.CH4/c1-4-5-7-6-11(7)8(12)14-10(2,3)15-9(11)13;1-4-5-7-6-10(7,8(11)13-2)9(12)14-3;1-2-3-5-4-8(5,6(9)10)7(11)12;1-3(2)4;/h7H,4-6H2,1-3H3;7H,4-6H2,1-3H3;5H,2-4H2,1H3,(H,9,10)(H,11,12);1-2H3;1H4/t2*7-;5-;;/m000../s1.
What are the key properties of dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid?
dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid has a molecular weight of 658.78 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-propylcyclopropane-1,1-dicarboxylate;(2S)-6,6-dimethyl-2-propyl-5,7-dioxaspiro[2.5]octane-4,8-dione;methane;propan-2-one;(2S)-2-propylcyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 159639708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).