4-but-3-enoxy-2-methylidenebutanoic acid

C9H14O3 — CID 89346702

IUPAC4-but-3-enoxy-2-methylidenebutanoic acid
SMILESC=CCCOCCC(=C)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-6-12-7-5-8(2)9(10)11/h3H,1-2,4-7H2,(H,10,11)
InChIKeyUASBCNLUIYAFJV-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.61
Rot. Bonds7

About 4-but-3-enoxy-2-methylidenebutanoic acid

4-but-3-enoxy-2-methylidenebutanoic acid (PubChem CID 89346702) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-but-3-enoxy-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-but-3-enoxy-2-methylidenebutanoic acid
PubChem CID89346702
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-but-3-enoxy-2-methylidenebutanoic acid
SMILESC=CCCOCCC(=C)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-6-12-7-5-8(2)9(10)11/h3H,1-2,4-7H2,(H,10,11)
InChIKeyUASBCNLUIYAFJV-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enoxybutanoic acid
CID 10329531
2-methylidene-4-octa-3,5-dienoxybutanoic acid
CID 87090778
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid
CID 22662596
3-pent-4-enoxypropanoic acid
CID 10034873
ethyl 3-but-3-enoxypropanoate
CID 43174166
6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
CID 106394786
5-(2-but-3-enoxyethylamino)pentanoic acid
CID 106402163
5-but-3-enoxypentan-2-one
CID 62031380
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid;ethyl prop-2-enoate
CID 161209562
2-but-3-enoxyethylurea
CID 103852774
(Z)-4-(2-but-3-enoxyethylamino)-2-methylbut-2-enoic acid
CID 106402209
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-2-methylidenebutanoic acid?
The IUPAC name of 4-but-3-enoxy-2-methylidenebutanoic acid (CID 89346702) is 4-but-3-enoxy-2-methylidenebutanoic acid.
What is the SMILES notation for 4-but-3-enoxy-2-methylidenebutanoic acid?
The canonical SMILES for 4-but-3-enoxy-2-methylidenebutanoic acid is C=CCCOCCC(=C)C(=O)O.
What is the InChIKey of 4-but-3-enoxy-2-methylidenebutanoic acid?
The InChIKey is UASBCNLUIYAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-6-12-7-5-8(2)9(10)11/h3H,1-2,4-7H2,(H,10,11).
What are the key properties of 4-but-3-enoxy-2-methylidenebutanoic acid?
4-but-3-enoxy-2-methylidenebutanoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-2-methylidenebutanoic acid is sourced from PubChem (CID 89346702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).