[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate

C15H26O2 — CID 146572141

IUPAC[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate
SMILESCC(=O)OCC(C)=CCC1CCC(C)C1(C)C
InChIInChI=1S/C15H26O2/c1-11(10-17-13(3)16)6-8-14-9-7-12(2)15(14,4)5/h6,12,14H,7-10H2,1-5H3
InChIKeyISFNXSWSGUTVCQ-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds4

About [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate

[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate (PubChem CID 146572141) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate
PubChem CID146572141
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate
SMILESCC(=O)OCC(C)=CCC1CCC(C)C1(C)C
InChIInChI=1S/C15H26O2/c1-11(10-17-13(3)16)6-8-14-9-7-12(2)15(14,4)5/h6,12,14H,7-10H2,1-5H3
InChIKeyISFNXSWSGUTVCQ-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,3-trimethylcyclopentyl)acetaldehyde
CID 22414255
1,1,2-trimethyl-5-(3-methylhex-3-enyl)cyclopentane
CID 141208854
(2,2,3-trimethylcyclopentyl)methanamine
CID 55290108
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
(Z)-6-(2,2,3-trimethylcyclopentyl)hex-4-enal
CID 25003840
[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
CID 2750743
[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
CID 162848557
methyl 4-(2,2,3-trimethylcyclopentyl)butanoate
CID 102502301
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
[(E)-5-acetyloxy-5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methylpent-2-enyl] acetate
CID 102032674
2-methyl-4-(2,2,3-trimethylcyclopentyl)butanoic acid
CID 141216696
2-methyldec-2-enyl acetate
CID 123999734

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate?
The IUPAC name of [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate (CID 146572141) is [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate.
What is the SMILES notation for [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate?
The canonical SMILES for [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate is CC(=O)OCC(C)=CCC1CCC(C)C1(C)C.
What is the InChIKey of [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate?
The InChIKey is ISFNXSWSGUTVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(10-17-13(3)16)6-8-14-9-7-12(2)15(14,4)5/h6,12,14H,7-10H2,1-5H3.
What are the key properties of [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate?
[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate is sourced from PubChem (CID 146572141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).