3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid

C11H16O6 — CID 87140366

IUPAC3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OC(C)C(CC(=O)O)C(=O)OC
InChIInChI=1S/C11H16O6/c1-6(2)10(14)17-7(3)8(5-9(12)13)11(15)16-4/h7-8H,1,5H2,2-4H3,(H,12,13)
InChIKeyUKFNNBDVYPZSHH-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.76
Rot. Bonds6

About 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid

3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid (PubChem CID 87140366) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
PubChem CID87140366
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OC(C)C(CC(=O)O)C(=O)OC
InChIInChI=1S/C11H16O6/c1-6(2)10(14)17-7(3)8(5-9(12)13)11(15)16-4/h7-8H,1,5H2,2-4H3,(H,12,13)
InChIKeyUKFNNBDVYPZSHH-UHFFFAOYSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
2-[1-(2-methylprop-2-enoyloxy)ethylamino]acetic acid
CID 174779990
propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
2-(2-methylprop-2-enoyloxy)octan-3-ylcarbamic acid
CID 87228615
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174390329
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
4-(chloromethoxy)-3-methoxycarbonyl-5-oxohexanoic acid
CID 88756011
2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
CID 19370064
methyl 2-(2-methylprop-2-enoyloxy)but-3-ynoate
CID 88821201

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
The IUPAC name of 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid (CID 87140366) is 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
The canonical SMILES for 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid is C=C(C)C(=O)OC(C)C(CC(=O)O)C(=O)OC.
What is the InChIKey of 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
The InChIKey is UKFNNBDVYPZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-6(2)10(14)17-7(3)8(5-9(12)13)11(15)16-4/h7-8H,1,5H2,2-4H3,(H,12,13).
What are the key properties of 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-(2-methylprop-2-enoyloxy)pentanoic acid is sourced from PubChem (CID 87140366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).