3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid

C9H14O4 — CID 101456713

IUPAC3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid
SMILESC=CC(OC)OC(C)C(=C)C(=O)O
InChIInChI=1S/C9H14O4/c1-5-8(12-4)13-7(3)6(2)9(10)11/h5,7-8H,1-2H2,3-4H3,(H,10,11)
InChIKeyYWQSCEFFWZDNOY-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.19
Rot. Bonds6

About 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid

3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid (PubChem CID 101456713) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid
PubChem CID101456713
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid
SMILESC=CC(OC)OC(C)C(=C)C(=O)O
InChIInChI=1S/C9H14O4/c1-5-8(12-4)13-7(3)6(2)9(10)11/h5,7-8H,1-2H2,3-4H3,(H,10,11)
InChIKeyYWQSCEFFWZDNOY-UHFFFAOYSA-N
XLogP1.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.19
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
2-(1-methoxyethyl)but-3-enoic acid
CID 20505768
4-hydroxy-3-methoxy-2-methylidenepentanoic acid
CID 88919690
2-methoxypropanoic acid;titanium
CID 175177225
4-ethenoxy-3-methyl-2-methylidenebutanoic acid
CID 123882993
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
methoxymethane;prop-2-enoic acid
CID 22665045
1-[1-(2-methylprop-2-enoyloxy)prop-2-enoxy]prop-2-enyl 2-methylprop-2-enoate
CID 87514623
3,3-diethoxyprop-1-ene;prop-2-enoic acid
CID 158513220
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
1-methoxyethyl 2-methylprop-2-enoate;bis(prop-2-enoic acid)
CID 174970687

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid?
The IUPAC name of 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid (CID 101456713) is 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid.
What is the SMILES notation for 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid?
The canonical SMILES for 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid is C=CC(OC)OC(C)C(=C)C(=O)O.
What is the InChIKey of 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid?
The InChIKey is YWQSCEFFWZDNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-8(12-4)13-7(3)6(2)9(10)11/h5,7-8H,1-2H2,3-4H3,(H,10,11).
What are the key properties of 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid?
3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoic acid is sourced from PubChem (CID 101456713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).