2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid

C16H28O6 — CID 71324178

IUPAC2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCOC(=O)C(OCC)=C(OCC)C(=O)O
InChIInChI=1S/C16H28O6/c1-4-7-8-9-10-11-12-22-16(19)14(21-6-3)13(15(17)18)20-5-2/h4-12H2,1-3H3,(H,17,18)
InChIKeyVMBNSMHJYFDVQL-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.26
Rot. Bonds13

About 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid

2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid (PubChem CID 71324178) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid
PubChem CID71324178
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCOC(=O)C(OCC)=C(OCC)C(=O)O
InChIInChI=1S/C16H28O6/c1-4-7-8-9-10-11-12-22-16(19)14(21-6-3)13(15(17)18)20-5-2/h4-12H2,1-3H3,(H,17,18)
InChIKeyVMBNSMHJYFDVQL-UHFFFAOYSA-N
XLogP3.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid
CID 71324176
ditridecyl oxalate
CID 18377796
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
ethyl tetradecyl carbonate
CID 6421505
ethyl heptadecyl carbonate
CID 6421524
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
tetradecyl 3-bromo-2-oxopropanoate
CID 134208650
octyl 3-bromo-2-oxopropanoate
CID 134208644
hexyl 3-bromo-2-oxopropanoate
CID 23332064
octadecyl 2-hydroxybut-2-enoate
CID 141498457

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid (CID 71324178) is 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid is CCCCCCCCOC(=O)C(OCC)=C(OCC)C(=O)O.
What is the InChIKey of 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid?
The InChIKey is VMBNSMHJYFDVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-4-7-8-9-10-11-12-22-16(19)14(21-6-3)13(15(17)18)20-5-2/h4-12H2,1-3H3,(H,17,18).
What are the key properties of 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid?
2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid has a molecular weight of 316.39 g/mol, XLogP of 3.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 71324178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).