5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid

C15H24O4 — CID 165341660

IUPAC5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid
SMILESCC(=CC(=O)O)CCC1OC1(C)CCC1OC1(C)C
InChIInChI=1S/C15H24O4/c1-10(9-13(16)17)5-6-12-15(4,19-12)8-7-11-14(2,3)18-11/h9,11-12H,5-8H2,1-4H3,(H,16,17)
InChIKeyGWXYORVDHAULGX-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.91
Rot. Bonds7

About 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid

5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid (PubChem CID 165341660) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid
PubChem CID165341660
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid
SMILESCC(=CC(=O)O)CCC1OC1(C)CCC1OC1(C)C
InChIInChI=1S/C15H24O4/c1-10(9-13(16)17)5-6-12-15(4,19-12)8-7-11-14(2,3)18-11/h9,11-12H,5-8H2,1-4H3,(H,16,17)
InChIKeyGWXYORVDHAULGX-UHFFFAOYSA-N
XLogP2.91
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid?
The IUPAC name of 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid (CID 165341660) is 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid is CC(=CC(=O)O)CCC1OC1(C)CCC1OC1(C)C.
What is the InChIKey of 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid?
The InChIKey is GWXYORVDHAULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(9-13(16)17)5-6-12-15(4,19-12)8-7-11-14(2,3)18-11/h9,11-12H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid?
5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 165341660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).