3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione

C23H44O3 — CID 167703724

IUPAC3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione
SMILESC=CC(=O)CCC(C)=O.CCC(CC)(CC)COCC(CC)(CC)CC
InChIInChI=1S/C16H34O.C7H10O2/c1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-3-7(9)5-4-6(2)8/h7-14H2,1-6H3;3H,1,4-5H2,2H3
InChIKeyYUBHRCIIGWMELT-UHFFFAOYSA-N
MW368.60 g/mol
LogP6.55
Rot. Bonds14

About 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione

3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione (PubChem CID 167703724) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione.

Molecular Properties

Compound Name3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione
PubChem CID167703724
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione
SMILESC=CC(=O)CCC(C)=O.CCC(CC)(CC)COCC(CC)(CC)CC
InChIInChI=1S/C16H34O.C7H10O2/c1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-3-7(9)5-4-6(2)8/h7-14H2,1-6H3;3H,1,4-5H2,2H3
InChIKeyYUBHRCIIGWMELT-UHFFFAOYSA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.55
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

4-Oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 130461863
7-[2-Ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
CID 157191804

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione?
The IUPAC name of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione (CID 167703724) is 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione.
What is the SMILES notation for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione?
The canonical SMILES for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione is C=CC(=O)CCC(C)=O.CCC(CC)(CC)COCC(CC)(CC)CC.
What is the InChIKey of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione?
The InChIKey is YUBHRCIIGWMELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.C7H10O2/c1-7-15(8-2,9-3)13-17-14-16(10-4,11-5)12-6;1-3-7(9)5-4-6(2)8/h7-14H2,1-6H3;3H,1,4-5H2,2H3.
What are the key properties of 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione?
3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione has a molecular weight of 368.60 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethylbutoxymethyl)-3-ethylpentane;hept-6-ene-2,5-dione is sourced from PubChem (CID 167703724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).