3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid

C15H22O3 — CID 141430667

IUPAC3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid
SMILESCC1=C(C=CC2(C)OC2C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H22O3/c1-10-6-5-8-14(2,3)11(10)7-9-15(4)12(18-15)13(16)17/h7,9,12H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJUUZYMCVUZXYEB-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.31
Rot. Bonds3

About 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid

3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid (PubChem CID 141430667) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid
PubChem CID141430667
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid
SMILESCC1=C(C=CC2(C)OC2C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H22O3/c1-10-6-5-8-14(2,3)11(10)7-9-15(4)12(18-15)13(16)17/h7,9,12H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJUUZYMCVUZXYEB-UHFFFAOYSA-N
XLogP3.31
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid (CID 141430667) is 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid is CC1=C(C=CC2(C)OC2C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid?
The InChIKey is JUUZYMCVUZXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-6-5-8-14(2,3)11(10)7-9-15(4)12(18-15)13(16)17/h7,9,12H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid?
3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 141430667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).