(5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate

C14H22O4 — CID 123929438

IUPAC(5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C(C)=CC(C(C)C)C1(C)OC(C)=O
InChIInChI=1S/C14H22O4/c1-8(2)12-7-9(3)13(17-10(4)15)14(12,6)18-11(5)16/h7-8,12-13H,1-6H3
InChIKeyQIVWXFBTMLPSPZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds3

About (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate

(5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate (PubChem CID 123929438) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate
PubChem CID123929438
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C(C)=CC(C(C)C)C1(C)OC(C)=O
InChIInChI=1S/C14H22O4/c1-8(2)12-7-9(3)13(17-10(4)15)14(12,6)18-11(5)16/h7-8,12-13H,1-6H3
InChIKeyQIVWXFBTMLPSPZ-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carvyl acetate
CID 7335
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
[(1R,6R)-6-hydroxy-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl] acetate
CID 163066041
Piperityl acetate
CID 102578
cis-Piperitol, acetate
CID 6427492
(-)-Carvyl acetate
CID 11964245
[(1S,3Z,7E,11S,12R)-11-hydroxy-7,11-dimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-3,7,13-trien-3-yl]methyl acetate
CID 164622990
ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate
CID 11334290
[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 12068865

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate?
The IUPAC name of (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate (CID 123929438) is (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate?
The canonical SMILES for (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate is CC(=O)OC1C(C)=CC(C(C)C)C1(C)OC(C)=O.
What is the InChIKey of (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate?
The InChIKey is QIVWXFBTMLPSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)12-7-9(3)13(17-10(4)15)14(12,6)18-11(5)16/h7-8,12-13H,1-6H3.
What are the key properties of (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate?
(5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 123929438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).