2-ethyl-4-propan-2-yloxybut-2-enoic acid

C9H16O3 — CID 77100581

IUPAC2-ethyl-4-propan-2-yloxybut-2-enoic acid
SMILESCCC(=CCOC(C)C)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-8(9(10)11)5-6-12-7(2)3/h5,7H,4,6H2,1-3H3,(H,10,11)
InChIKeyRUMATVXLDUFRRQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.83
Rot. Bonds5

About 2-ethyl-4-propan-2-yloxybut-2-enoic acid

2-ethyl-4-propan-2-yloxybut-2-enoic acid (PubChem CID 77100581) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-ethyl-4-propan-2-yloxybut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-propan-2-yloxybut-2-enoic acid
PubChem CID77100581
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-ethyl-4-propan-2-yloxybut-2-enoic acid
SMILESCCC(=CCOC(C)C)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-8(9(10)11)5-6-12-7(2)3/h5,7H,4,6H2,1-3H3,(H,10,11)
InChIKeyRUMATVXLDUFRRQ-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid
CID 77102470
2-ethyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enoic acid
CID 102721459
2-methyl-4-propan-2-yloxybut-2-enoic acid
CID 77074983
2-ethyl-4-[2-(2-methylpropoxy)ethoxy]but-2-enoic acid
CID 106446591
2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
CID 77100385
2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
CID 77101240
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
1-methylhept-4-ene-1,2,5-tricarboxylic acid
CID 154143775
4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
CID 77100757
4-(cyclopentylmethoxy)-2-ethylbut-2-enoic acid
CID 77124811
2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
CID 103262485

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-propan-2-yloxybut-2-enoic acid?
The IUPAC name of 2-ethyl-4-propan-2-yloxybut-2-enoic acid (CID 77100581) is 2-ethyl-4-propan-2-yloxybut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-propan-2-yloxybut-2-enoic acid?
The canonical SMILES for 2-ethyl-4-propan-2-yloxybut-2-enoic acid is CCC(=CCOC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-propan-2-yloxybut-2-enoic acid?
The InChIKey is RUMATVXLDUFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(9(10)11)5-6-12-7(2)3/h5,7H,4,6H2,1-3H3,(H,10,11).
What are the key properties of 2-ethyl-4-propan-2-yloxybut-2-enoic acid?
2-ethyl-4-propan-2-yloxybut-2-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-propan-2-yloxybut-2-enoic acid is sourced from PubChem (CID 77100581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).