2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid

C11H16O5 — CID 56997764

IUPAC2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
SMILESCCC(=O)C(=O)OCCCC=C(C)C(=O)O
InChIInChI=1S/C11H16O5/c1-3-9(12)11(15)16-7-5-4-6-8(2)10(13)14/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyOPTQJNXMNGHDBS-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.32
Rot. Bonds7

About 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid

2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid (PubChem CID 56997764) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
PubChem CID56997764
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
SMILESCCC(=O)C(=O)OCCCC=C(C)C(=O)O
InChIInChI=1S/C11H16O5/c1-3-9(12)11(15)16-7-5-4-6-8(2)10(13)14/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyOPTQJNXMNGHDBS-UHFFFAOYSA-N
XLogP1.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid 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

2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
butyl acetate;2-methylhenicos-2-enoic acid
CID 174757296
2-methyl-5-(2-methylbut-2-enoyloxy)pent-2-enoic acid
CID 56976246
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450
6-(dimethylamino)-2-methylhex-2-enoic acid;3-(dimethylamino)propyl 2-methylprop-2-enoate
CID 158407090
2-methyl-6-trimethoxysilylhex-2-enoic acid;3-triethoxysilylpropyl 2-methylprop-2-enoate
CID 162204652
heptyl 2-methylundec-2-enoate
CID 174231744
dodecyl 2-methylhenicos-2-enoate
CID 57172953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid?
The IUPAC name of 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid (CID 56997764) is 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid.
What is the SMILES notation for 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid?
The canonical SMILES for 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid is CCC(=O)C(=O)OCCCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid?
The InChIKey is OPTQJNXMNGHDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-9(12)11(15)16-7-5-4-6-8(2)10(13)14/h6H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid?
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid has a molecular weight of 228.24 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid is sourced from PubChem (CID 56997764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).