ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate

C17H22O3 — CID 11150026

IUPACethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate
SMILESC=C(c1ccc(C(=O)OCC)cc1)C(C)(C)C(=O)CC
InChIInChI=1S/C17H22O3/c1-6-15(18)17(4,5)12(3)13-8-10-14(11-9-13)16(19)20-7-2/h8-11H,3,6-7H2,1-2,4-5H3
InChIKeyGSRLLZNOYGFLBT-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.88
Rot. Bonds6

About ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate

ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate (PubChem CID 11150026) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate
PubChem CID11150026
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate
SMILESC=C(c1ccc(C(=O)OCC)cc1)C(C)(C)C(=O)CC
InChIInChI=1S/C17H22O3/c1-6-15(18)17(4,5)12(3)13-8-10-14(11-9-13)16(19)20-7-2/h8-11H,3,6-7H2,1-2,4-5H3
InChIKeyGSRLLZNOYGFLBT-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
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CID 11110194
ethyl 4-(2-fluoroprop-2-enoyl)benzoate
CID 11253028
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
CID 101065889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate?
The IUPAC name of ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate (CID 11150026) is ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate?
The canonical SMILES for ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate is C=C(c1ccc(C(=O)OCC)cc1)C(C)(C)C(=O)CC.
What is the InChIKey of ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate?
The InChIKey is GSRLLZNOYGFLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-6-15(18)17(4,5)12(3)13-8-10-14(11-9-13)16(19)20-7-2/h8-11H,3,6-7H2,1-2,4-5H3.
What are the key properties of ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate?
ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-dimethyl-4-oxohex-1-en-2-yl)benzoate is sourced from PubChem (CID 11150026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).