dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate

C22H40O3 — CID 98529221

IUPACdodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
SMILESCCCCCCCCCCCCOC(=O)C[C@H]1C[C@H](C(C)=O)C1(C)C
InChIInChI=1S/C22H40O3/c1-5-6-7-8-9-10-11-12-13-14-15-25-21(24)17-19-16-20(18(2)23)22(19,3)4/h19-20H,5-17H2,1-4H3/t19-,20-/m1/s1
InChIKeyLGGLZSKITXBWKZ-WOJBJXKFSA-N
MW352.56 g/mol
LogP6.09
Rot. Bonds14

About dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate

dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate (PubChem CID 98529221) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate.

Molecular Properties

Compound Namedodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
PubChem CID98529221
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Namedodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate
SMILESCCCCCCCCCCCCOC(=O)C[C@H]1C[C@H](C(C)=O)C1(C)C
InChIInChI=1S/C22H40O3/c1-5-6-7-8-9-10-11-12-13-14-15-25-21(24)17-19-16-20(18(2)23)22(19,3)4/h19-20H,5-17H2,1-4H3/t19-,20-/m1/s1
InChIKeyLGGLZSKITXBWKZ-WOJBJXKFSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triacontyl 2-sulfanylacetate
CID 54050148
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CID 151076861
dihexadecyl butanedioate
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1-O-octyl 4-O-undecyl butanedioate
CID 91702141
3-(2-hexoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 150388927
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
nonyl 3-methylbutanoate
CID 5463914
tetradecyl 3-oxobutanoate
CID 3018053
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
The IUPAC name of dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate (CID 98529221) is dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate.
What is the SMILES notation for dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
The canonical SMILES for dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate is CCCCCCCCCCCCOC(=O)C[C@H]1C[C@H](C(C)=O)C1(C)C.
What is the InChIKey of dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
The InChIKey is LGGLZSKITXBWKZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H40O3/c1-5-6-7-8-9-10-11-12-13-14-15-25-21(24)17-19-16-20(18(2)23)22(19,3)4/h19-20H,5-17H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate?
dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate has a molecular weight of 352.56 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]acetate is sourced from PubChem (CID 98529221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).