[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate

C12H18O3 — CID 123623239

IUPAC[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
SMILESCC(=O)OC(C=O)C1=CC[C@@H](C)C1(C)C
InChIInChI=1S/C12H18O3/c1-8-5-6-10(12(8,3)4)11(7-13)15-9(2)14/h6-8,11H,5H2,1-4H3/t8-,11?/m1/s1
InChIKeyQJCZXAYPAYFOOP-RZZZFEHKSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate

[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate (PubChem CID 123623239) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
PubChem CID123623239
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
SMILESCC(=O)OC(C=O)C1=CC[C@@H](C)C1(C)C
InChIInChI=1S/C12H18O3/c1-8-5-6-10(12(8,3)4)11(7-13)15-9(2)14/h6-8,11H,5H2,1-4H3/t8-,11?/m1/s1
InChIKeyQJCZXAYPAYFOOP-RZZZFEHKSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,5S)-2-[[(2S,6R)-2-acetyl-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]acetaldehyde
CID 11197952
[(1S,6R)-6-formyl-3,6-dimethylcyclohex-2-en-1-yl] acetate
CID 135075464
[(1S,3S,8S,9Z,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate
CID 23425466
[(1S,3S,8S,10aS)-8-acetyloxy-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-3-yl] acetate
CID 162843952
2-[(1R)-3-(ethoxymethyl)-2,2-dimethylcyclopent-3-en-1-yl]acetaldehyde
CID 10352654
[(1S,8S,9Z,10aS)-1,9,10a-trimethyl-7-oxo-1,2,3,5,6,8-hexahydrobenzo[8]annulen-8-yl] acetate
CID 23427473
methyl 7-[(1R,2S)-2-oct-1-enyl-5-oxaldehydoyloxycyclopent-3-en-1-yl]hept-5-enoate
CID 53818656
1-Oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 54229422
[1,1-Di(cyclopenten-1-yl)-2-oxoethyl] acetate
CID 140988348
[1,1-Di(cyclopenten-1-yl)-2-oxoethyl] butanoate
CID 140988355
Ethyl 2-[2,2,3-trimethyl-5-(2-oxoethyl)cyclopent-3-en-1-yl]acetate
CID 142858335
(3-Methylcyclopent-2-en-1-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
CID 155471166

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The IUPAC name of [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate (CID 123623239) is [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate is CC(=O)OC(C=O)C1=CC[C@@H](C)C1(C)C.
What is the InChIKey of [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The InChIKey is QJCZXAYPAYFOOP-RZZZFEHKSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-6-10(12(8,3)4)11(7-13)15-9(2)14/h6-8,11H,5H2,1-4H3/t8-,11?/m1/s1.
What are the key properties of [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate is sourced from PubChem (CID 123623239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).