5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid

C14H24O4 — CID 174188806

IUPAC5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
SMILESCCCCC(CC)COC(=O)C(C)=CCC(=O)O
InChIInChI=1S/C14H24O4/c1-4-6-7-12(5-2)10-18-14(17)11(3)8-9-13(15)16/h8,12H,4-7,9-10H2,1-3H3,(H,15,16)
InChIKeyLTPIIXCSOMZFMD-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.17
Rot. Bonds9

About 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid

5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid (PubChem CID 174188806) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
PubChem CID174188806
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
SMILESCCCCC(CC)COC(=O)C(C)=CCC(=O)O
InChIInChI=1S/C14H24O4/c1-4-6-7-12(5-2)10-18-14(17)11(3)8-9-13(15)16/h8,12H,4-7,9-10H2,1-3H3,(H,15,16)
InChIKeyLTPIIXCSOMZFMD-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
CID 91537636
2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
acetic acid;2-ethylhexyl acetate
CID 159619780
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid?
The IUPAC name of 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid (CID 174188806) is 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid.
What is the SMILES notation for 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid?
The canonical SMILES for 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid is CCCCC(CC)COC(=O)C(C)=CCC(=O)O.
What is the InChIKey of 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid?
The InChIKey is LTPIIXCSOMZFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-7-12(5-2)10-18-14(17)11(3)8-9-13(15)16/h8,12H,4-7,9-10H2,1-3H3,(H,15,16).
What are the key properties of 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid?
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid is sourced from PubChem (CID 174188806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).