2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate

C16H26O3 — CID 15867276

IUPAC2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate
SMILESC=C1CCC(=O)C(C)(C)[C@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C16H26O3/c1-11-7-8-13(17)16(5,6)12(11)9-10-19-14(18)15(2,3)4/h12H,1,7-10H2,2-6H3/t12-/m0/s1
InChIKeyLOIKVNGNTASQJU-LBPRGKRZSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds3

About 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate

2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate (PubChem CID 15867276) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate
PubChem CID15867276
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate
SMILESC=C1CCC(=O)C(C)(C)[C@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C16H26O3/c1-11-7-8-13(17)16(5,6)12(11)9-10-19-14(18)15(2,3)4/h12H,1,7-10H2,2-6H3/t12-/m0/s1
InChIKeyLOIKVNGNTASQJU-LBPRGKRZSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl 2,2-dimethylpropanoate
CID 11299798
(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate
CID 89147948
4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate
CID 134974414
2-[(3S)-pyrrolidin-3-yl]ethyl 2,2-dimethylpropanoate
CID 174748022
2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 59466597
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
3-[(3S,4S)-4-[2-(2,2-dimethylpropanoyloxy)ethyl]-2-[(Z)-[(3S,4S)-3-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-5-methylidene-3H-pyrrol-3-yl]propyl 2,2-dimethylpropanoate
CID 136803827
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
(1-tert-butylcyclopentyl)methyl 2,2-dimethylpropanoate
CID 90148547
2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 90990197
3-(2-oxopyrrolidin-1-yl)propyl 2,2-dimethylpropanoate
CID 123583092

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate (CID 15867276) is 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate is C=C1CCC(=O)C(C)(C)[C@H]1CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate?
The InChIKey is LOIKVNGNTASQJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-7-8-13(17)16(5,6)12(11)9-10-19-14(18)15(2,3)4/h12H,1,7-10H2,2-6H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate?
2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-6-methylidene-3-oxocyclohexyl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15867276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).