4-icosoxy-3-methyl-4-oxobut-2-enoic acid

C25H46O4 — CID 54033300

IUPAC4-icosoxy-3-methyl-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(28)23(2)22-24(26)27/h22H,3-21H2,1-2H3,(H,26,27)
InChIKeyLHDKKCHLAFHQGP-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.60
Rot. Bonds21

About 4-icosoxy-3-methyl-4-oxobut-2-enoic acid

4-icosoxy-3-methyl-4-oxobut-2-enoic acid (PubChem CID 54033300) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 4-icosoxy-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-icosoxy-3-methyl-4-oxobut-2-enoic acid
PubChem CID54033300
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name4-icosoxy-3-methyl-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(28)23(2)22-24(26)27/h22H,3-21H2,1-2H3,(H,26,27)
InChIKeyLHDKKCHLAFHQGP-UHFFFAOYSA-N
XLogP7.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.60
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

(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
(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
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
ditridecyl oxalate
CID 18377796

Frequently Asked Questions

What is the IUPAC name of 4-icosoxy-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-icosoxy-3-methyl-4-oxobut-2-enoic acid (CID 54033300) is 4-icosoxy-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-icosoxy-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-icosoxy-3-methyl-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(=O)O.
What is the InChIKey of 4-icosoxy-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is LHDKKCHLAFHQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-25(28)23(2)22-24(26)27/h22H,3-21H2,1-2H3,(H,26,27).
What are the key properties of 4-icosoxy-3-methyl-4-oxobut-2-enoic acid?
4-icosoxy-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 410.64 g/mol, XLogP of 7.60, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-icosoxy-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 54033300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).