(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate

C15H24O5 — CID 174373150

IUPAC(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OCC(=O)CC(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-6-7-8-9-12(3)15(18)20-11-13(16)10-14(17)19-5-2/h9H,4-8,10-11H2,1-3H3
InChIKeySHXUJMDTGCPEHJ-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.58
Rot. Bonds10

About (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate

(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate (PubChem CID 174373150) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate.

Molecular Properties

Compound Name(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate
PubChem CID174373150
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OCC(=O)CC(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-6-7-8-9-12(3)15(18)20-11-13(16)10-14(17)19-5-2/h9H,4-8,10-11H2,1-3H3
InChIKeySHXUJMDTGCPEHJ-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyloct-2-enoate
CID 71403822
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
2-hydroxypropyl 2-methylpentadec-2-enoate
CID 57297679
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
ethyl (Z)-3-hexyldec-3-enoate
CID 24977438

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate?
The IUPAC name of (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate (CID 174373150) is (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate.
What is the SMILES notation for (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate?
The canonical SMILES for (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate is CCCCCC=C(C)C(=O)OCC(=O)CC(=O)OCC.
What is the InChIKey of (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate?
The InChIKey is SHXUJMDTGCPEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-6-7-8-9-12(3)15(18)20-11-13(16)10-14(17)19-5-2/h9H,4-8,10-11H2,1-3H3.
What are the key properties of (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate?
(4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate has a molecular weight of 284.35 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2,4-dioxobutyl) 2-methyloct-2-enoate is sourced from PubChem (CID 174373150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).