2-ethoxy-3,4-dimethylpent-2-enoic acid

C9H16O3 — CID 87806016

IUPAC2-ethoxy-3,4-dimethylpent-2-enoic acid
SMILESCCOC(C(=O)O)=C(C)C(C)C
InChIInChI=1S/C9H16O3/c1-5-12-8(9(10)11)7(4)6(2)3/h6H,5H2,1-4H3,(H,10,11)
InChIKeyHERBSAHWCJQLQR-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.04
Rot. Bonds4

About 2-ethoxy-3,4-dimethylpent-2-enoic acid

2-ethoxy-3,4-dimethylpent-2-enoic acid (PubChem CID 87806016) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-ethoxy-3,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name2-ethoxy-3,4-dimethylpent-2-enoic acid
PubChem CID87806016
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-ethoxy-3,4-dimethylpent-2-enoic acid
SMILESCCOC(C(=O)O)=C(C)C(C)C
InChIInChI=1S/C9H16O3/c1-5-12-8(9(10)11)7(4)6(2)3/h6H,5H2,1-4H3,(H,10,11)
InChIKeyHERBSAHWCJQLQR-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-amino-2-ethoxypent-2-enoic acid
CID 142666121
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
3-amino-2-ethoxypent-2-enoic acid;hydrochloride
CID 142666120
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl acetate;2-methylpropanamide
CID 174848751
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl acetate;propan-2-ol;hydrate
CID 22041847
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
acetic acid;butan-2-ol;ethyl acetate
CID 174593363
ethyl acetate;ethyl hydrogen carbonate;propan-2-ol
CID 87097061
(Z)-2,3,4-trimethylpent-2-enoic acid
CID 59976239

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,4-dimethylpent-2-enoic acid?
The IUPAC name of 2-ethoxy-3,4-dimethylpent-2-enoic acid (CID 87806016) is 2-ethoxy-3,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 2-ethoxy-3,4-dimethylpent-2-enoic acid?
The canonical SMILES for 2-ethoxy-3,4-dimethylpent-2-enoic acid is CCOC(C(=O)O)=C(C)C(C)C.
What is the InChIKey of 2-ethoxy-3,4-dimethylpent-2-enoic acid?
The InChIKey is HERBSAHWCJQLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-12-8(9(10)11)7(4)6(2)3/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of 2-ethoxy-3,4-dimethylpent-2-enoic acid?
2-ethoxy-3,4-dimethylpent-2-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 87806016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).