3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate

C21H42O5 — CID 121470294

IUPAC3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
SMILESCCCCOCCOCCOCCCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C21H42O5/c1-6-7-11-23-14-16-25-17-15-24-12-8-9-20(22)26-13-10-19(2)18-21(3,4)5/h19H,6-18H2,1-5H3
InChIKeyXGIBOBNKBDSRHZ-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.62
Rot. Bonds17

About 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate

3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate (PubChem CID 121470294) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Name3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
PubChem CID121470294
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
SMILESCCCCOCCOCCOCCCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C21H42O5/c1-6-7-11-23-14-16-25-17-15-24-12-8-9-20(22)26-13-10-19(2)18-21(3,4)5/h19H,6-18H2,1-5H3
InChIKeyXGIBOBNKBDSRHZ-UHFFFAOYSA-N
XLogP4.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332
3,5,5-trimethylhexyl 5-sulfanylpentanoate
CID 154227548
4-O-(2-ethylhexyl) 1-O-(3,5,5-trimethylhexyl) butanedioate
CID 57047987
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
pentyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469616
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121470462
7-methyloctyl 4-(2-undecoxyethoxy)butanoate
CID 140909659

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate?
The IUPAC name of 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate (CID 121470294) is 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate?
The canonical SMILES for 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate is CCCCOCCOCCOCCCC(=O)OCCC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate?
The InChIKey is XGIBOBNKBDSRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-6-7-11-23-14-16-25-17-15-24-12-8-9-20(22)26-13-10-19(2)18-21(3,4)5/h19H,6-18H2,1-5H3.
What are the key properties of 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate?
3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate has a molecular weight of 374.56 g/mol, XLogP of 4.62, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121470294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).