2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate

C13H22O2 — CID 10353075

IUPAC2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CC(C)=CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-12(13(4,5)7-9)10(2)8-15-11(3)14/h7,10,12H,6,8H2,1-5H3
InChIKeyCDPYYAAVBHGJMW-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds3

About 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate

2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate (PubChem CID 10353075) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate.

Molecular Properties

Compound Name2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate
PubChem CID10353075
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CC(C)=CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-12(13(4,5)7-9)10(2)8-15-11(3)14/h7,10,12H,6,8H2,1-5H3
InChIKeyCDPYYAAVBHGJMW-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
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

[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
CID 56600227
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
[(2S)-2-[(1S,2S,4aR,8R)-1-acetyloxy-8-hydroxy-4a,8-dimethyl-5-oxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]propyl] acetate
CID 101063936
(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate
CID 88995819
[(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 162800534
(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 686718
[(2R)-2-[(1S,2S,5S)-2-acetyloxy-5-methylcyclohept-3-en-1-yl]propyl] acetate
CID 10563839
[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 166764359
2-methylpropyl acetate;hydrate
CID 86585368
[(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate
CID 145403386

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate?
The IUPAC name of 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate (CID 10353075) is 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate.
What is the SMILES notation for 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate?
The canonical SMILES for 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate is CC(=O)OCC(C)C1CC(C)=CC1(C)C.
What is the InChIKey of 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate?
The InChIKey is CDPYYAAVBHGJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-6-12(13(4,5)7-9)10(2)8-15-11(3)14/h7,10,12H,6,8H2,1-5H3.
What are the key properties of 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate?
2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4-trimethylcyclopent-3-en-1-yl)propyl acetate is sourced from PubChem (CID 10353075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).