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'}

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

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Launch Full Analysis

Related Compounds

phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate
CID 44518437
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyl-3-[(E)-3-methyl-5-(4-methylphenyl)sulfonylpent-3-enyl]oxirane
CID 44518292
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate
CID 135006202
4-[4-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-2-(3-oxobutoxy)cyclohexyl]oxybutan-2-one
CID 89216296
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate
CID 54191556
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 101004450

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).