4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid

C13H22O3 — CID 87168948

IUPAC4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid
SMILESCCC(C=C(C)C(=O)O)CCCCC1CO1
InChIInChI=1S/C13H22O3/c1-3-11(8-10(2)13(14)15)6-4-5-7-12-9-16-12/h8,11-12H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyCGMKSERERCSJQJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.00
Rot. Bonds8

About 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid

4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid (PubChem CID 87168948) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid.

Molecular Properties

Compound Name4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid
PubChem CID87168948
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid
SMILESCCC(C=C(C)C(=O)O)CCCCC1CO1
InChIInChI=1S/C13H22O3/c1-3-11(8-10(2)13(14)15)6-4-5-7-12-9-16-12/h8,11-12H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyCGMKSERERCSJQJ-UHFFFAOYSA-N
XLogP3.00
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid?
The IUPAC name of 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid (CID 87168948) is 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid.
What is the SMILES notation for 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid?
The canonical SMILES for 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid is CCC(C=C(C)C(=O)O)CCCCC1CO1.
What is the InChIKey of 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid?
The InChIKey is CGMKSERERCSJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-11(8-10(2)13(14)15)6-4-5-7-12-9-16-12/h8,11-12H,3-7,9H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid?
4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid is sourced from PubChem (CID 87168948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).