[(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate

C15H26O2 — CID 70472830

IUPAC[(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate
SMILESCCC=CC[C@@H]1CC[C@@](C)(OC(C)=O)C1(C)C
InChIInChI=1S/C15H26O2/c1-6-7-8-9-13-10-11-15(5,14(13,3)4)17-12(2)16/h7-8,13H,6,9-11H2,1-5H3/t13-,15-/m1/s1
InChIKeyFVCITTQXUHYEKT-UKRRQHHQSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds4

About [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate

[(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate (PubChem CID 70472830) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate
PubChem CID70472830
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate
SMILESCCC=CC[C@@H]1CC[C@@](C)(OC(C)=O)C1(C)C
InChIInChI=1S/C15H26O2/c1-6-7-8-9-13-10-11-15(5,14(13,3)4)17-12(2)16/h7-8,13H,6,9-11H2,1-5H3/t13-,15-/m1/s1
InChIKeyFVCITTQXUHYEKT-UKRRQHHQSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
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 [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate?
The IUPAC name of [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate (CID 70472830) is [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate.
What is the SMILES notation for [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate?
The canonical SMILES for [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate is CCC=CC[C@@H]1CC[C@@](C)(OC(C)=O)C1(C)C.
What is the InChIKey of [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate?
The InChIKey is FVCITTQXUHYEKT-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-7-8-9-13-10-11-15(5,14(13,3)4)17-12(2)16/h7-8,13H,6,9-11H2,1-5H3/t13-,15-/m1/s1.
What are the key properties of [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate?
[(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1,2,2-trimethyl-3-pent-2-enylcyclopentyl] acetate is sourced from PubChem (CID 70472830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).