(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid

C10H16O4 — CID 21411329

IUPAC(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
SMILESCCCCCOC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O4/c1-3-4-5-6-14-10(13)8(2)7-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/b8-7+
InChIKeyUVCJGIIMSYGSDU-BQYQJAHWSA-N
MW200.23 g/mol
LogP1.75
Rot. Bonds6

About (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid

(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid (PubChem CID 21411329) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
PubChem CID21411329
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
SMILESCCCCCOC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O4/c1-3-4-5-6-14-10(13)8(2)7-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/b8-7+
InChIKeyUVCJGIIMSYGSDU-BQYQJAHWSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
undecyl (E)-2-methylbut-2-enoate
CID 91701896
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
CID 139903653
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
nonyl 2-methylnon-2-enoate
CID 175301846
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid (CID 21411329) is (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid is CCCCCOC(=O)/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid?
The InChIKey is UVCJGIIMSYGSDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-4-5-6-14-10(13)8(2)7-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/b8-7+.
What are the key properties of (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid?
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid is sourced from PubChem (CID 21411329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).