4-(1-methoxyethoxy)-2-methylpent-2-enoic acid

C9H16O4 — CID 173009855

IUPAC4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
SMILESCOC(C)OC(C)C=C(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(9(10)11)5-7(2)13-8(3)12-4/h5,7-8H,1-4H3,(H,10,11)
InChIKeyLGYAFKFOFULICJ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.41
Rot. Bonds5

About 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid

4-(1-methoxyethoxy)-2-methylpent-2-enoic acid (PubChem CID 173009855) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
PubChem CID173009855
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
SMILESCOC(C)OC(C)C=C(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(9(10)11)5-7(2)13-8(3)12-4/h5,7-8H,1-4H3,(H,10,11)
InChIKeyLGYAFKFOFULICJ-UHFFFAOYSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
(E)-5-methoxy-3-methylhex-3-en-2-one
CID 87291247
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
4-(2-ethenoxyethoxy)-2-methylpent-2-enoic acid
CID 173009851
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617
2-methyl-4-[2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]pent-2-enoic acid
CID 87574398
4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate
CID 173395167
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
sulfane;4,4,5-trimethoxy-2-methylhex-2-enoic acid
CID 175406090
1,1-dimethoxyethane;formic acid
CID 174931321
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid?
The IUPAC name of 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid (CID 173009855) is 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid is COC(C)OC(C)C=C(C)C(=O)O.
What is the InChIKey of 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid?
The InChIKey is LGYAFKFOFULICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(9(10)11)5-7(2)13-8(3)12-4/h5,7-8H,1-4H3,(H,10,11).
What are the key properties of 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid?
4-(1-methoxyethoxy)-2-methylpent-2-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethoxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 173009855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).