ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate

C19H34O4 — CID 10449079

IUPACethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate
SMILESCCOC(=O)CCC1(CC(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H34O4/c1-6-22-16(20)10-13-19(14-17(21)23-7-2)11-8-15(9-12-19)18(3,4)5/h15H,6-14H2,1-5H3
InChIKeyVCYFUUPGORYYNS-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.51
Rot. Bonds7

About ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate

ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate (PubChem CID 10449079) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate
PubChem CID10449079
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Nameethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate
SMILESCCOC(=O)CCC1(CC(=O)OCC)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H34O4/c1-6-22-16(20)10-13-19(14-17(21)23-7-2)11-8-15(9-12-19)18(3,4)5/h15H,6-14H2,1-5H3
InChIKeyVCYFUUPGORYYNS-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2-ethylhexyl) azelate
CID 7642
Diisononyl hexahydrophthalate
CID 11524680
Di-2-ethylhexyl sebacate
CID 31218
Diisooctyl Sebacate
CID 117949
Hexyldecyl Laurate
CID 118154
Ethyl 2-cyclohexylpropionate
CID 160641
Dioctyldodecyl Dodecanedioate
CID 10079011
Neopentyl Glycol Diisostearate
CID 10282874
2-Propylheptyl octanoate
CID 11855339
2-Ethylhexyl isohexadecanoate
CID 53749398
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
Diisooctyl azelate
CID 66934

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate?
The IUPAC name of ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate (CID 10449079) is ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate is CCOC(=O)CCC1(CC(=O)OCC)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate?
The InChIKey is VCYFUUPGORYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-22-16(20)10-13-19(14-17(21)23-7-2)11-8-15(9-12-19)18(3,4)5/h15H,6-14H2,1-5H3.
What are the key properties of ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate?
ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate has a molecular weight of 326.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-tert-butyl-1-(2-ethoxy-2-oxoethyl)cyclohexyl]propanoate is sourced from PubChem (CID 10449079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).