diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate

C22H31NO11 — CID 174542055

IUPACdiethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCOC(=O)C(NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5.C9H10O4.C4H6O2/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-4(5)6-2/h7H,4-5H2,1-3H3,(H,10,11);2-4H,5H2,1H3,(H,10,11)(H,12,13);3H,1H2,2H3
InChIKeyNPJBIMAXJMEDIU-UHFFFAOYSA-N
MW485.49 g/mol
LogP1.01
Rot. Bonds8

About diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate

diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate (PubChem CID 174542055) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate.

Molecular Properties

Compound Namediethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate
PubChem CID174542055
Molecular FormulaC22H31NO11
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Namediethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCOC(=O)C(NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H15NO5.C9H10O4.C4H6O2/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-4(5)6-2/h7H,4-5H2,1-3H3,(H,10,11);2-4H,5H2,1H3,(H,10,11)(H,12,13);3H,1H2,2H3
InChIKeyNPJBIMAXJMEDIU-UHFFFAOYSA-N
XLogP1.01
TPSA182.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
(1-methylcycloheptyl) prop-2-enoate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161154462
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-ethenyl-2,4-bis(prop-1-en-2-yl)cyclohexane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174306879
1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158384534
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine
CID 174601188
5-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174672609

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate?
The IUPAC name of diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate (CID 174542055) is diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate.
What is the SMILES notation for diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate?
The canonical SMILES for diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate is C=CC(=O)OC.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCOC(=O)C(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate?
The InChIKey is NPJBIMAXJMEDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5.C9H10O4.C4H6O2/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-4(5)6-2/h7H,4-5H2,1-3H3,(H,10,11);2-4H,5H2,1H3,(H,10,11)(H,12,13);3H,1H2,2H3.
What are the key properties of diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate?
diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate has a molecular weight of 485.49 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate is sourced from PubChem (CID 174542055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).