tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate

C18H30O4 — CID 134940910

IUPACtert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCO[C@@H](C=C(C)C)[C@]1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C18H30O4/c1-7-21-15(12-13(2)3)18(11-9-8-10-14(18)19)16(20)22-17(4,5)6/h12,15H,7-11H2,1-6H3/t15-,18-/m0/s1
InChIKeyWWINJFSOWJGIFK-YJBOKZPZSA-N
MW310.43 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate

tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 134940910) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID134940910
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nametert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCCO[C@@H](C=C(C)C)[C@]1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C18H30O4/c1-7-21-15(12-13(2)3)18(11-9-8-10-14(18)19)16(20)22-17(4,5)6/h12,15H,7-11H2,1-6H3/t15-,18-/m0/s1
InChIKeyWWINJFSOWJGIFK-YJBOKZPZSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate
CID 11174033
Cespitularin K
CID 16083137
ethyl 2-[4,6-diethyl-6-[(2S)-2-methylhexyl]-3H-1,2-dioxin-3-yl]acetate
CID 44575470
(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
CID 163005387
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
Helicascolide C
CID 71467176
4,4-dimethyl-3-[(1E)-prop-1-en-1-yl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291396
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate
CID 14120755
[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 163028660
methyl 1-[(2E)-4-methoxy-4-oxo-2-butenyl]-2-oxocyclohexanecarboxylate
CID 10901181
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate (CID 134940910) is tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate is CCO[C@@H](C=C(C)C)[C@]1(C(=O)OC(C)(C)C)CCCCC1=O.
What is the InChIKey of tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is WWINJFSOWJGIFK-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-21-15(12-13(2)3)18(11-9-8-10-14(18)19)16(20)22-17(4,5)6/h12,15H,7-11H2,1-6H3/t15-,18-/m0/s1.
What are the key properties of tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate?
tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[(1S)-1-ethoxy-3-methylbut-2-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134940910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).