[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate

C14H22O4 — CID 12068865

IUPAC[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)(C)OC(C)=O)CC=C1C
InChIInChI=1S/C14H22O4/c1-9-6-7-12(8-13(9)17-10(2)15)14(4,5)18-11(3)16/h6,12-13H,7-8H2,1-5H3/t12-,13+/m0/s1
InChIKeyRRKOLARHVHFXFV-QWHCGFSZSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds3

About [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate

[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate (PubChem CID 12068865) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
PubChem CID12068865
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)(C)OC(C)=O)CC=C1C
InChIInChI=1S/C14H22O4/c1-9-6-7-12(8-13(9)17-10(2)15)14(4,5)18-11(3)16/h6,12-13H,7-8H2,1-5H3/t12-,13+/m0/s1
InChIKeyRRKOLARHVHFXFV-QWHCGFSZSA-N
XLogP2.62
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 ≤ 52.62
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
Perillyl acetate
CID 61780
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
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
Verbenyl acetate
CID 118088
trans-Verbenyl acetate
CID 6428417
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
5-(3,3-Dimethyloxiranyl)-3-methylpent-2-en-1-yl acetate
CID 5951297
cis-Verbenyl acetate
CID 6427494

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate (CID 12068865) is [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(C)(C)OC(C)=O)CC=C1C.
What is the InChIKey of [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is RRKOLARHVHFXFV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-6-7-12(8-13(9)17-10(2)15)14(4,5)18-11(3)16/h6,12-13H,7-8H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
[(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 12068865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).