2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid

C15H24O4 — CID 173168206

IUPAC2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid
SMILESC=COC(=O)CC=C(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C15H24O4/c1-4-7-8-12(5-2)11-13(15(17)18)9-10-14(16)19-6-3/h6,9,12H,3-5,7-8,10-11H2,1-2H3,(H,17,18)
InChIKeyLBIJDNJILRLDIS-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.68
Rot. Bonds10

About 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid

2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid (PubChem CID 173168206) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid.

Molecular Properties

Compound Name2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid
PubChem CID173168206
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid
SMILESC=COC(=O)CC=C(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C15H24O4/c1-4-7-8-12(5-2)11-13(15(17)18)9-10-14(16)19-6-3/h6,9,12H,3-5,7-8,10-11H2,1-2H3,(H,17,18)
InChIKeyLBIJDNJILRLDIS-UHFFFAOYSA-N
XLogP3.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(cyclobuten-1-yloxy)-3-oxopropylidene]-4-ethyloctanoic acid
CID 87710609
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
acetic acid;3-(ethenoxymethyl)heptane
CID 174888380
3-ethylheptaneperoxoic acid
CID 54542102
ethenyl benzoate;2-ethylhexyl but-3-enoate
CID 174645392
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
2-ethylhexyl but-3-enoate;prop-2-enoic acid
CID 175944263
2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid
CID 70467446
(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 87536718
2-(3-ethylheptylidene)butanedioic acid
CID 54415150

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid?
The IUPAC name of 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid (CID 173168206) is 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid.
What is the SMILES notation for 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid?
The canonical SMILES for 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid is C=COC(=O)CC=C(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid?
The InChIKey is LBIJDNJILRLDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-7-8-12(5-2)11-13(15(17)18)9-10-14(16)19-6-3/h6,9,12H,3-5,7-8,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid?
2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid has a molecular weight of 268.35 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxy-3-oxopropylidene)-4-ethyloctanoic acid is sourced from PubChem (CID 173168206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).