3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid

C17H26O3 — CID 57168798

IUPAC3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid
SMILESCCC(=CC1(C)OC1C(=O)O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-6-12(10-17(5)14(20-17)15(18)19)13-11(2)8-7-9-16(13,3)4/h8,10,13-14H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyIRDCMVHAYQLTNW-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.95
Rot. Bonds4

About 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid

3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid (PubChem CID 57168798) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid
PubChem CID57168798
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid
SMILESCCC(=CC1(C)OC1C(=O)O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-6-12(10-17(5)14(20-17)15(18)19)13-11(2)8-7-9-16(13,3)4/h8,10,13-14H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyIRDCMVHAYQLTNW-UHFFFAOYSA-N
XLogP3.95
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid (CID 57168798) is 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid is CCC(=CC1(C)OC1C(=O)O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid?
The InChIKey is IRDCMVHAYQLTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-12(10-17(5)14(20-17)15(18)19)13-11(2)8-7-9-16(13,3)4/h8,10,13-14H,6-7,9H2,1-5H3,(H,18,19).
What are the key properties of 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid?
3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid has a molecular weight of 278.39 g/mol, XLogP of 3.95, 4 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-trimethylcyclohex-2-en-1-yl)but-1-enyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 57168798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).