ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate

C16H23BrO4 — CID 135024545

IUPACethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H23BrO4/c1-5-20-15(19)7-6-12-13(18)8-16(3,4)9-14(12)21-10-11(2)17/h2,5-10H2,1,3-4H3
InChIKeyAYULILANNZMDOT-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.90
Rot. Bonds7

About ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate

ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate (PubChem CID 135024545) has the molecular formula C16H23BrO4 and a molecular weight of 359.26 g/mol. Its IUPAC name is ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate
PubChem CID135024545
Molecular FormulaC16H23BrO4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Nameethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H23BrO4/c1-5-20-15(19)7-6-12-13(18)8-16(3,4)9-14(12)21-10-11(2)17/h2,5-10H2,1,3-4H3
InChIKeyAYULILANNZMDOT-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Ethyl 3-(2-((2-bromoallyl)oxy)-6-oxocyclohex-1-en-1-yl)propanoate
CID 71514123
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135024546
Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
Ethyl 3-(2-methoxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 135041521
Ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate
CID 135041540
Ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate
CID 135041858
6-[5,5-Dimethyl-2-[5-(2-methylprop-2-enoyloxy)pentyl]-3-oxocyclohexen-1-yl]hexyl 2-methylprop-2-enoate
CID 68574331
4-[5,5-Dimethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-3-oxocyclohexen-1-yl]butyl 2-methylprop-2-enoate
CID 68574354
7-[5,5-Dimethyl-2-[6-(2-methylprop-2-enoyloxy)hexyl]-3-oxocyclohexen-1-yl]heptyl 2-methylprop-2-enoate
CID 68574642
5-[5,5-Dimethyl-2-[4-(2-methylprop-2-enoyloxy)butyl]-3-oxocyclohexen-1-yl]pentyl 2-methylprop-2-enoate
CID 68574949
diethyl (Z)-2-[(1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]but-2-enedioate
CID 16100876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate (CID 135024545) is ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate is C=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC(C)(C)C1.
What is the InChIKey of ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate?
The InChIKey is AYULILANNZMDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO4/c1-5-20-15(19)7-6-12-13(18)8-16(3,4)9-14(12)21-10-11(2)17/h2,5-10H2,1,3-4H3.
What are the key properties of ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate?
ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate has a molecular weight of 359.26 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate is sourced from PubChem (CID 135024545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).