3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid

C12H22O3 — CID 57200702

IUPAC3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid
SMILESCCC(CC)=C(C(=O)O)C(CC)COC
InChIInChI=1S/C12H22O3/c1-5-9(6-2)11(12(13)14)10(7-3)8-15-4/h10H,5-8H2,1-4H3,(H,13,14)
InChIKeyKMNZMSONDVPLCK-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.86
Rot. Bonds7

About 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid

3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid (PubChem CID 57200702) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid
PubChem CID57200702
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid
SMILESCCC(CC)=C(C(=O)O)C(CC)COC
InChIInChI=1S/C12H22O3/c1-5-9(6-2)11(12(13)14)10(7-3)8-15-4/h10H,5-8H2,1-4H3,(H,13,14)
InChIKeyKMNZMSONDVPLCK-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid?
The IUPAC name of 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid (CID 57200702) is 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid.
What is the SMILES notation for 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid?
The canonical SMILES for 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid is CCC(CC)=C(C(=O)O)C(CC)COC.
What is the InChIKey of 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid?
The InChIKey is KMNZMSONDVPLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-9(6-2)11(12(13)14)10(7-3)8-15-4/h10H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid?
3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(1-methoxybutan-2-yl)pent-2-enoic acid is sourced from PubChem (CID 57200702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).