3-methoxycarbonyl-4-methylpent-3-enoate

C8H11O4- — CID 71340760

IUPAC3-methoxycarbonyl-4-methylpent-3-enoate
SMILESCOC(=O)C(CC(=O)[O-])=C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(4-7(9)10)8(11)12-3/h4H2,1-3H3,(H,9,10)/p-1
InChIKeyNTEUHFNDKXZOPV-UHFFFAOYSA-M
MW171.17 g/mol
LogP-0.36
Rot. Bonds3

About 3-methoxycarbonyl-4-methylpent-3-enoate

3-methoxycarbonyl-4-methylpent-3-enoate (PubChem CID 71340760) has the molecular formula C8H11O4- and a molecular weight of 171.17 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-methylpent-3-enoate.

Molecular Properties

Compound Name3-methoxycarbonyl-4-methylpent-3-enoate
PubChem CID71340760
Molecular FormulaC8H11O4-
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name3-methoxycarbonyl-4-methylpent-3-enoate
SMILESCOC(=O)C(CC(=O)[O-])=C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(4-7(9)10)8(11)12-3/h4H2,1-3H3,(H,9,10)/p-1
InChIKeyNTEUHFNDKXZOPV-UHFFFAOYSA-M
XLogP-0.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methoxycarbonyl-4-methylpent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Diethyl 2,3-bis(1-methylethylidene)butanedioate
CID 11528968
(Z)-But-2-ene-1,2,3-tricarboxylate
CID 23615274
trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6376716
Trimethyl aconitate
CID 5356860
triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6504629
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067
Triethyl aconitate
CID 5462692
Dimethyl 3-methylglutaconate
CID 5372585
Dimethyl 2-ethyl-3-methylmaleate
CID 5373405
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester, ion(2-), sodium (1:2)
CID 73557152
(2E)-but-2-ene-1,2,3-tricarboxylate
CID 25244861
(E)-3-(methoxycarbonyl)pent-2-enedioate
CID 23615417

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4-methylpent-3-enoate?
The IUPAC name of 3-methoxycarbonyl-4-methylpent-3-enoate (CID 71340760) is 3-methoxycarbonyl-4-methylpent-3-enoate.
What is the SMILES notation for 3-methoxycarbonyl-4-methylpent-3-enoate?
The canonical SMILES for 3-methoxycarbonyl-4-methylpent-3-enoate is COC(=O)C(CC(=O)[O-])=C(C)C.
What is the InChIKey of 3-methoxycarbonyl-4-methylpent-3-enoate?
The InChIKey is NTEUHFNDKXZOPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4/c1-5(2)6(4-7(9)10)8(11)12-3/h4H2,1-3H3,(H,9,10)/p-1.
What are the key properties of 3-methoxycarbonyl-4-methylpent-3-enoate?
3-methoxycarbonyl-4-methylpent-3-enoate has a molecular weight of 171.17 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-methylpent-3-enoate is sourced from PubChem (CID 71340760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).