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

C14H22O4 — CID 10083656

IUPAC[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1CC(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
InChIKeyRRKOLARHVHFXFV-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds3

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

[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate (PubChem CID 10083656) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
PubChem CID10083656
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1CC(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
InChIKeyRRKOLARHVHFXFV-UHFFFAOYSA-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

2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
CID 102374650
[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate
CID 58319893
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
CID 59482845
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate
CID 59482793
[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
CID 59482820
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate
CID 137392245
4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid
CID 70400205
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate
CID 137392250
ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
CID 167244113
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (2-methoxyphenyl) carbonate
CID 70494656

Frequently Asked Questions

What is the IUPAC name of [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate (CID 10083656) is [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate is CC(=O)OC1CC(C(C)(C)OC(C)=O)CC=C1C.
What is the InChIKey of [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is RRKOLARHVHFXFV-UHFFFAOYSA-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.
What are the key properties of [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate?
[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 [5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10083656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).