3-methyl-2-prop-2-enoxybutanoic acid

C8H14O3 — CID 43128752

IUPAC3-methyl-2-prop-2-enoxybutanoic acid
SMILESC=CCOC(C(=O)O)C(C)C
InChIInChI=1S/C8H14O3/c1-4-5-11-7(6(2)3)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)
InChIKeyDKKPMLUXQTUMOQ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.30
Rot. Bonds5

About 3-methyl-2-prop-2-enoxybutanoic acid

3-methyl-2-prop-2-enoxybutanoic acid (PubChem CID 43128752) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-methyl-2-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name3-methyl-2-prop-2-enoxybutanoic acid
PubChem CID43128752
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-methyl-2-prop-2-enoxybutanoic acid
SMILESC=CCOC(C(=O)O)C(C)C
InChIInChI=1S/C8H14O3/c1-4-5-11-7(6(2)3)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)
InChIKeyDKKPMLUXQTUMOQ-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
2-(3-methoxypropoxy)-3-methylbutanoic acid
CID 60918161
CID 58877383
CID 58877383
hydroxy-methyl-bis(prop-2-enoxy)phosphanium
CID 174720559
5-ethoxy-6-methylhept-1-en-4-one
CID 116708606
2-but-3-enoxypropanoic acid
CID 43128770
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate
CID 10562351
2-[2-(2-prop-2-enoxyethoxy)ethoxy]propanoic acid
CID 86708289
ethyl (2S)-2-prop-2-enoxypropanoate
CID 14743303
3-prop-2-enoxybutanal
CID 12509754
1-propan-2-yloxybut-3-en-2-one
CID 105110955

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-enoxybutanoic acid?
The IUPAC name of 3-methyl-2-prop-2-enoxybutanoic acid (CID 43128752) is 3-methyl-2-prop-2-enoxybutanoic acid.
What is the SMILES notation for 3-methyl-2-prop-2-enoxybutanoic acid?
The canonical SMILES for 3-methyl-2-prop-2-enoxybutanoic acid is C=CCOC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-prop-2-enoxybutanoic acid?
The InChIKey is DKKPMLUXQTUMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-11-7(6(2)3)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10).
What are the key properties of 3-methyl-2-prop-2-enoxybutanoic acid?
3-methyl-2-prop-2-enoxybutanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-enoxybutanoic acid is sourced from PubChem (CID 43128752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).