[(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate

C17H28O2 — CID 144805239

IUPAC[(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@H]1C[C@@H](C)C1CC=C(C)CC1
InChIInChI=1S/C17H28O2/c1-12-7-9-15(10-8-12)13(2)11-16-5-4-6-17(16)19-14(3)18/h7,13,15-17H,4-6,8-11H2,1-3H3/t13-,15?,16+,17+/m1/s1
InChIKeyPSPBOWZLXKAWFE-VSTJFYFISA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds4

About [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate

[(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate (PubChem CID 144805239) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate
PubChem CID144805239
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@H]1C[C@@H](C)C1CC=C(C)CC1
InChIInChI=1S/C17H28O2/c1-12-7-9-15(10-8-12)13(2)11-16-5-4-6-17(16)19-14(3)18/h7,13,15-17H,4-6,8-11H2,1-3H3/t13-,15?,16+,17+/m1/s1
InChIKeyPSPBOWZLXKAWFE-VSTJFYFISA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate?
The IUPAC name of [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate (CID 144805239) is [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate?
The canonical SMILES for [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate is CC(=O)O[C@H]1CCC[C@H]1C[C@@H](C)C1CC=C(C)CC1.
What is the InChIKey of [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate?
The InChIKey is PSPBOWZLXKAWFE-VSTJFYFISA-N. The full InChI is InChI=1S/C17H28O2/c1-12-7-9-15(10-8-12)13(2)11-16-5-4-6-17(16)19-14(3)18/h7,13,15-17H,4-6,8-11H2,1-3H3/t13-,15?,16+,17+/m1/s1.
What are the key properties of [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate?
[(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate is sourced from PubChem (CID 144805239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).