[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate

C11H18O2 — CID 101036086

IUPAC[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=C(C)C1(C)C
InChIInChI=1S/C11H18O2/c1-8-5-6-10(11(8,3)4)7-13-9(2)12/h5,10H,6-7H2,1-4H3/t10-/m1/s1
InChIKeyPZHDPOVNQMASEK-SNVBAGLBSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

About [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate

[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate (PubChem CID 101036086) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
PubChem CID101036086
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=C(C)C1(C)C
InChIInChI=1S/C11H18O2/c1-8-5-6-10(11(8,3)4)7-13-9(2)12/h5,10H,6-7H2,1-4H3/t10-/m1/s1
InChIKeyPZHDPOVNQMASEK-SNVBAGLBSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
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-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetyl]sulfanylethyl acetate
CID 10492300
ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
CID 54467735
4-[(2,2,3-trimethylcyclopent-3-en-1-yl)methoxy]butan-2-ol
CID 118364177
(4S)-1,5,5-trimethyl-4-(nitrosomethyl)cyclopentene
CID 163857064
(4R)-4-hydroxy-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pentan-2-one
CID 7057526
S-ethyl 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanethioate
CID 10632352
1,5,5-trimethyl-4-propylcyclopentene
CID 90979763
ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate
CID 124768703
[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
CID 155766065
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
CID 77391294
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate (CID 101036086) is [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate is CC(=O)OC[C@H]1CC=C(C)C1(C)C.
What is the InChIKey of [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate?
The InChIKey is PZHDPOVNQMASEK-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-5-6-10(11(8,3)4)7-13-9(2)12/h5,10H,6-7H2,1-4H3/t10-/m1/s1.
What are the key properties of [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate?
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate is sourced from PubChem (CID 101036086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).