diethyl 2-methylpent-2-enedioate

C10H16O4 — CID 592902

IUPACdiethyl 2-methylpent-2-enedioate
SMILESCCOC(=O)CC=C(C)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h6H,4-5,7H2,1-3H3
InChIKeyPRUINWDMDYERSK-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About diethyl 2-methylpent-2-enedioate

diethyl 2-methylpent-2-enedioate (PubChem CID 592902) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is diethyl 2-methylpent-2-enedioate.

Molecular Properties

Compound Namediethyl 2-methylpent-2-enedioate
PubChem CID592902
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namediethyl 2-methylpent-2-enedioate
SMILESCCOC(=O)CC=C(C)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h6H,4-5,7H2,1-3H3
InChIKeyPRUINWDMDYERSK-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
diethyl 2-[(2-chloroacetyl)amino]pent-2-enedioate
CID 71318493
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
CID 143023686
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
alumane;ethyl 3-oxopropanoate
CID 173333802

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylpent-2-enedioate?
The IUPAC name of diethyl 2-methylpent-2-enedioate (CID 592902) is diethyl 2-methylpent-2-enedioate.
What is the SMILES notation for diethyl 2-methylpent-2-enedioate?
The canonical SMILES for diethyl 2-methylpent-2-enedioate is CCOC(=O)CC=C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methylpent-2-enedioate?
The InChIKey is PRUINWDMDYERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h6H,4-5,7H2,1-3H3.
What are the key properties of diethyl 2-methylpent-2-enedioate?
diethyl 2-methylpent-2-enedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylpent-2-enedioate is sourced from PubChem (CID 592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).