3-ethoxycarbonyl-2-ethylnon-2-enoic acid

C14H24O4 — CID 154262038

IUPAC3-ethoxycarbonyl-2-ethylnon-2-enoic acid
SMILESCCCCCCC(C(=O)OCC)=C(CC)C(=O)O
InChIInChI=1S/C14H24O4/c1-4-7-8-9-10-12(14(17)18-6-3)11(5-2)13(15)16/h4-10H2,1-3H3,(H,15,16)
InChIKeyLNKSSDIGARUTMJ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.31
Rot. Bonds9

About 3-ethoxycarbonyl-2-ethylnon-2-enoic acid

3-ethoxycarbonyl-2-ethylnon-2-enoic acid (PubChem CID 154262038) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-ethylnon-2-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-ethylnon-2-enoic acid
PubChem CID154262038
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-ethoxycarbonyl-2-ethylnon-2-enoic acid
SMILESCCCCCCC(C(=O)OCC)=C(CC)C(=O)O
InChIInChI=1S/C14H24O4/c1-4-7-8-9-10-12(14(17)18-6-3)11(5-2)13(15)16/h4-10H2,1-3H3,(H,15,16)
InChIKeyLNKSSDIGARUTMJ-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.31
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

diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
(2E)-2-(2-ethoxy-1-hydroxy-2-oxoethylidene)hexadecanoic acid
CID 54721862
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-ethylnon-2-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-ethylnon-2-enoic acid (CID 154262038) is 3-ethoxycarbonyl-2-ethylnon-2-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-ethylnon-2-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-ethylnon-2-enoic acid is CCCCCCC(C(=O)OCC)=C(CC)C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-2-ethylnon-2-enoic acid?
The InChIKey is LNKSSDIGARUTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-7-8-9-10-12(14(17)18-6-3)11(5-2)13(15)16/h4-10H2,1-3H3,(H,15,16).
What are the key properties of 3-ethoxycarbonyl-2-ethylnon-2-enoic acid?
3-ethoxycarbonyl-2-ethylnon-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-ethylnon-2-enoic acid is sourced from PubChem (CID 154262038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).