(E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid

C11H16O6 — CID 10083169

IUPAC(E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid
SMILESC/C=C(\CC(C(=O)O)C(=O)OCC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-4-7(10(14)16-3)6-8(9(12)13)11(15)17-5-2/h4,8H,5-6H2,1-3H3,(H,12,13)/b7-4+
InChIKeyWNVBLKMEHMXYGD-QPJJXVBHSA-N
MW244.24 g/mol
LogP0.76
Rot. Bonds6

About (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid

(E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid (PubChem CID 10083169) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid
PubChem CID10083169
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid
SMILESC/C=C(\CC(C(=O)O)C(=O)OCC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-4-7(10(14)16-3)6-8(9(12)13)11(15)17-5-2/h4,8H,5-6H2,1-3H3,(H,12,13)/b7-4+
InChIKeyWNVBLKMEHMXYGD-QPJJXVBHSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
Vibralactone J
CID 139584520
methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
5-methyl-2-[(5-oxo-2H-uran-3-yl)methyl]hex-4-enoic acid
CID 163016860
Triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 91114900
1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
CID 102343717
4-(1-Carboxyethyl)-3-methylbut-2-ene-4-olide
CID 129717696
Cyclopent-3-ene-1,3-dicarboxylic acid 3-ethyl ester
CID 129823887
triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 134964297
triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
CID 134979806
1-O-ethyl 3-O-methyl (3R)-cyclobutene-1,3-dicarboxylate
CID 135075371
Fusarin H
CID 163110811

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid?
The IUPAC name of (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid (CID 10083169) is (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid.
What is the SMILES notation for (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid?
The canonical SMILES for (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid is C/C=C(\CC(C(=O)O)C(=O)OCC)C(=O)OC.
What is the InChIKey of (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid?
The InChIKey is WNVBLKMEHMXYGD-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-7(10(14)16-3)6-8(9(12)13)11(15)17-5-2/h4,8H,5-6H2,1-3H3,(H,12,13)/b7-4+.
What are the key properties of (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid?
(E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic 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 (E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid is sourced from PubChem (CID 10083169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).