[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate

C9H14O3 — CID 11095055

IUPAC[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)C1(C)C
InChIInChI=1S/C9H14O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,7-8,11H,1-3H3/t7-,8+/m1/s1
InChIKeyKWRCXTGFXIDOSH-SFYZADRCSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds1

About [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate

[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate (PubChem CID 11095055) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
PubChem CID11095055
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)C1(C)C
InChIInChI=1S/C9H14O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,7-8,11H,1-3H3/t7-,8+/m1/s1
InChIKeyKWRCXTGFXIDOSH-SFYZADRCSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,4R,5S)-4,5-dihydroxy-3-methoxy-2,2-dimethylcyclopentyl] acetate
CID 11830916
[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623230
[(1R,6R)-6-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
CID 14806423
[(4E)-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 143547378
2,2-dimethylcyclohepta-4,6-diene-1,3-diol
CID 130145484
[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate
CID 148755048
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate
CID 163051036
[(2S,3S,4E,6S,7R,10S)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 164821961
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 176899495
[(4R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 67767382

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate (CID 11095055) is [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](O)C1(C)C.
What is the InChIKey of [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate?
The InChIKey is KWRCXTGFXIDOSH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,7-8,11H,1-3H3/t7-,8+/m1/s1.
What are the key properties of [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate?
[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11095055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).