2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid

C23H42O6 — CID 71324176

IUPAC2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid
SMILESCCCCCCCCCCCCCCCOC(=O)C(OCC)=C(OCC)C(=O)O
InChIInChI=1S/C23H42O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(26)21(28-6-3)20(22(24)25)27-5-2/h4-19H2,1-3H3,(H,24,25)
InChIKeyLJPNKRFGYURSRY-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.99
Rot. Bonds20

About 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid

2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid (PubChem CID 71324176) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid.

Molecular Properties

Compound Name2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid
PubChem CID71324176
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid
SMILESCCCCCCCCCCCCCCCOC(=O)C(OCC)=C(OCC)C(=O)O
InChIInChI=1S/C23H42O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(26)21(28-6-3)20(22(24)25)27-5-2/h4-19H2,1-3H3,(H,24,25)
InChIKeyLJPNKRFGYURSRY-UHFFFAOYSA-N
XLogP5.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.99
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-octoxy-4-oxobut-2-enoic acid
CID 71324178
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-oxo-4-pentadecoxybut-2-enoic acid?
The IUPAC name of 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid (CID 71324176) is 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid.
What is the SMILES notation for 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid?
The canonical SMILES for 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid is CCCCCCCCCCCCCCCOC(=O)C(OCC)=C(OCC)C(=O)O.
What is the InChIKey of 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid?
The InChIKey is LJPNKRFGYURSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(26)21(28-6-3)20(22(24)25)27-5-2/h4-19H2,1-3H3,(H,24,25).
What are the key properties of 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid?
2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid has a molecular weight of 414.58 g/mol, XLogP of 5.99, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid is sourced from PubChem (CID 71324176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).