acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate

C44H80O12 — CID 158946154

IUPACacetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
SMILESCC(=O)OC(C)=O.CC(=O)OC(C)=O.CC(=O)O[C@@H](C)C1CCCCC1.CC(=O)O[C@H](C)C1CCCCC1.C[C@@H](O)C1CCCCC1.C[C@H](O)C1CCCCC1
InChIInChI=1S/2C10H18O2.2C8H16O.2C4H6O3/c2*1-8(12-9(2)11)10-6-4-3-5-7-10;2*1-7(9)8-5-3-2-4-6-8;2*1-3(5)7-4(2)6/h2*8,10H,3-7H2,1-2H3;2*7-9H,2-6H2,1H3;2*1-2H3/t2*8-;2*7-;;/m1010../s1
InChIKeyJKVQTTNKCAKXQO-SXFZIXBSSA-N
MW801.11 g/mol
LogP9.12
Rot. Bonds6

About acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate

acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate (PubChem CID 158946154) has the molecular formula C44H80O12 and a molecular weight of 801.11 g/mol. Its IUPAC name is acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Nameacetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
PubChem CID158946154
Molecular FormulaC44H80O12
Molecular Weight801.11 g/mol
Exact Mass800.56
IUPAC Nameacetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
SMILESCC(=O)OC(C)=O.CC(=O)OC(C)=O.CC(=O)O[C@@H](C)C1CCCCC1.CC(=O)O[C@H](C)C1CCCCC1.C[C@@H](O)C1CCCCC1.C[C@H](O)C1CCCCC1
InChIInChI=1S/2C10H18O2.2C8H16O.2C4H6O3/c2*1-8(12-9(2)11)10-6-4-3-5-7-10;2*1-7(9)8-5-3-2-4-6-8;2*1-3(5)7-4(2)6/h2*8,10H,3-7H2,1-2H3;2*7-9H,2-6H2,1H3;2*1-2H3/t2*8-;2*7-;;/m1010../s1
InChIKeyJKVQTTNKCAKXQO-SXFZIXBSSA-N
XLogP9.12
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.11
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentylethyl acetate
CID 12705472
butanoic acid;1-cyclohexylethyl acetate
CID 175401865
1-cyclohexylethyl (2S)-2-aminopropanoate
CID 165176376
[(1R,2S)-1-cyclohexyl-2-iodopropyl] acetate
CID 23254791
2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
1-cyclohexylethyl 2-amino-2-methylpropanoate
CID 175898989
[(1S)-1-cyclohexylprop-2-enyl] acetate
CID 102474246
2-cyclohexylpropanoyl 2-cyclohexylpropanoate
CID 88630041
1-(1-carbamoylpiperidin-4-yl)ethyl acetate
CID 174509053
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate?
The IUPAC name of acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate (CID 158946154) is acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate.
What is the SMILES notation for acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate?
The canonical SMILES for acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate is CC(=O)OC(C)=O.CC(=O)OC(C)=O.CC(=O)O[C@@H](C)C1CCCCC1.CC(=O)O[C@H](C)C1CCCCC1.C[C@@H](O)C1CCCCC1.C[C@H](O)C1CCCCC1.
What is the InChIKey of acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate?
The InChIKey is JKVQTTNKCAKXQO-SXFZIXBSSA-N. The full InChI is InChI=1S/2C10H18O2.2C8H16O.2C4H6O3/c2*1-8(12-9(2)11)10-6-4-3-5-7-10;2*1-7(9)8-5-3-2-4-6-8;2*1-3(5)7-4(2)6/h2*8,10H,3-7H2,1-2H3;2*7-9H,2-6H2,1H3;2*1-2H3/t2*8-;2*7-;;/m1010../s1.
What are the key properties of acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate?
acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate has a molecular weight of 801.11 g/mol, XLogP of 9.12, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate is sourced from PubChem (CID 158946154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).