dimethyl 2-propan-2-ylidenebutanedioate

C9H14O4 — CID 7015781

IUPACdimethyl 2-propan-2-ylidenebutanedioate
SMILESCOC(=O)CC(C(=O)OC)=C(C)C
InChIInChI=1S/C9H14O4/c1-6(2)7(9(11)13-4)5-8(10)12-3/h5H2,1-4H3
InChIKeyMILMBEYRSAHUMS-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds3

About dimethyl 2-propan-2-ylidenebutanedioate

dimethyl 2-propan-2-ylidenebutanedioate (PubChem CID 7015781) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-propan-2-ylidenebutanedioate.

Molecular Properties

Compound Namedimethyl 2-propan-2-ylidenebutanedioate
PubChem CID7015781
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-propan-2-ylidenebutanedioate
SMILESCOC(=O)CC(C(=O)OC)=C(C)C
InChIInChI=1S/C9H14O4/c1-6(2)7(9(11)13-4)5-8(10)12-3/h5H2,1-4H3
InChIKeyMILMBEYRSAHUMS-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
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

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 dimethyl 2-propan-2-ylidenebutanedioate?
The IUPAC name of dimethyl 2-propan-2-ylidenebutanedioate (CID 7015781) is dimethyl 2-propan-2-ylidenebutanedioate.
What is the SMILES notation for dimethyl 2-propan-2-ylidenebutanedioate?
The canonical SMILES for dimethyl 2-propan-2-ylidenebutanedioate is COC(=O)CC(C(=O)OC)=C(C)C.
What is the InChIKey of dimethyl 2-propan-2-ylidenebutanedioate?
The InChIKey is MILMBEYRSAHUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)7(9(11)13-4)5-8(10)12-3/h5H2,1-4H3.
What are the key properties of dimethyl 2-propan-2-ylidenebutanedioate?
dimethyl 2-propan-2-ylidenebutanedioate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propan-2-ylidenebutanedioate is sourced from PubChem (CID 7015781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).