ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate

C16H26O3 — CID 102220922

IUPACethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate
SMILESC=C(C[C@]1(C)C(=O)CCC[C@H]1C(C)C)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-19-15(18)12(4)10-16(5)13(11(2)3)8-7-9-14(16)17/h11,13H,4,6-10H2,1-3,5H3/t13-,16-/m0/s1
InChIKeyWGQVYAUVFYUBSF-BBRMVZONSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate

ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate (PubChem CID 102220922) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate
PubChem CID102220922
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate
SMILESC=C(C[C@]1(C)C(=O)CCC[C@H]1C(C)C)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-19-15(18)12(4)10-16(5)13(11(2)3)8-7-9-14(16)17/h11,13H,4,6-10H2,1-3,5H3/t13-,16-/m0/s1
InChIKeyWGQVYAUVFYUBSF-BBRMVZONSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Chapecoderin A
CID 10246301
(3S)-3-[[(1R,2S)-1,2-dimethyl-6-oxocyclohexyl]methyl]-5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 145990506
4-[3-oxo-3-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 163080773
5-Methyl-7-(2,6-dimethyl-6-ethoxycarbonyl-3-oxo-1-cyclohexyl)-2,4,6-heptatrienoic acid
CID 6438995
methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 14562411
tert-butyl (5S,6S)-6-methyl-10-oxospiro[4.5]dec-2-ene-3-carboxylate
CID 11021769
tert-butyl (5R,6S)-6-methyl-10-oxospiro[4.5]dec-2-ene-3-carboxylate
CID 11323047
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
CID 11844673
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate
CID 102007312
Methyl 2-(4a,8-Dimethyl-7-oxodecahydronaphthalen-2-yl)acrylate
CID 122401432
Methyl 2-(4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl)prop-2-enoate
CID 123699905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate (CID 102220922) is ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate is C=C(C[C@]1(C)C(=O)CCC[C@H]1C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate?
The InChIKey is WGQVYAUVFYUBSF-BBRMVZONSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-15(18)12(4)10-16(5)13(11(2)3)8-7-9-14(16)17/h11,13H,4,6-10H2,1-3,5H3/t13-,16-/m0/s1.
What are the key properties of ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate?
ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,6S)-1-methyl-2-oxo-6-propan-2-ylcyclohexyl]methyl]prop-2-enoate is sourced from PubChem (CID 102220922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).