dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate

C13H22O4 — CID 123205619

IUPACdimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
SMILESCOC(=O)C(CC(C)C)=C(C(=O)OC)C(C)C
InChIInChI=1S/C13H22O4/c1-8(2)7-10(12(14)16-5)11(9(3)4)13(15)17-6/h8-9H,7H2,1-6H3
InChIKeySQZGOFKHQKCPIP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds5

About dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate

dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate (PubChem CID 123205619) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
PubChem CID123205619
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
SMILESCOC(=O)C(CC(C)C)=C(C(=O)OC)C(C)C
InChIInChI=1S/C13H22O4/c1-8(2)7-10(12(14)16-5)11(9(3)4)13(15)17-6/h8-9H,7H2,1-6H3
InChIKeySQZGOFKHQKCPIP-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
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

dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123645482
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827
methyl 4-methyl-2-methyliminopentanoate
CID 123195850
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
8-hydroxy-3,4-bis(methoxycarbonyl)-2-methyloct-3-enoic acid
CID 173034674
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
CID 23261226
dimethyl oxalate
CID 11120
methyl (4S)-4-bromo-2-oxopentanoate
CID 122691056
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
CID 76640640
methyl 3-methyl-2-methylidenebutanoate
CID 534902

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate (CID 123205619) is dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate is COC(=O)C(CC(C)C)=C(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
The InChIKey is SQZGOFKHQKCPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8(2)7-10(12(14)16-5)11(9(3)4)13(15)17-6/h8-9H,7H2,1-6H3.
What are the key properties of dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate?
dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 123205619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).