2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid

C11H14O4 — CID 174413466

IUPAC2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid
SMILESC=C(C=CC)C(=O)OCC=C(C)C(=O)O
InChIInChI=1S/C11H14O4/c1-4-5-9(3)11(14)15-7-6-8(2)10(12)13/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKeyBEHMIGCQPDIERE-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.69
Rot. Bonds5

About 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid

2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid (PubChem CID 174413466) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid
PubChem CID174413466
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid
SMILESC=C(C=CC)C(=O)OCC=C(C)C(=O)O
InChIInChI=1S/C11H14O4/c1-4-5-9(3)11(14)15-7-6-8(2)10(12)13/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKeyBEHMIGCQPDIERE-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
CID 173460089
2-methyl-4-propan-2-yloxybut-2-enoic acid
CID 77074983
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
5-chloro-2-methylhexa-2,5-dienoic acid
CID 91398542
2-[(3Z,5E,7Z)-4,6-dimethylnona-1,3,5,7-tetraen-5-yl]oxyacetic acid
CID 142823734
5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid
CID 57228316
[(2E,4E)-3-methylhexa-2,4-dienyl] 2-[[(2S)-2-aminopropanoyl]amino]propanoate;2-methylprop-1-ene
CID 143387346
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
CID 87762003
ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
CID 89180128

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid (CID 174413466) is 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid is C=C(C=CC)C(=O)OCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid?
The InChIKey is BEHMIGCQPDIERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-9(3)11(14)15-7-6-8(2)10(12)13/h4-6H,3,7H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid?
2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylidenepent-3-enoyloxy)but-2-enoic acid is sourced from PubChem (CID 174413466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).