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

C25H50O5 — CID 121470332

IUPAC3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOCCOCCOCCCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C25H50O5/c1-6-7-8-9-10-11-15-27-18-20-29-21-19-28-16-12-13-24(26)30-17-14-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3
InChIKeyOZHSUUUASPKENL-UHFFFAOYSA-N
MW430.67 g/mol
LogP6.18
Rot. Bonds21

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

3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate (PubChem CID 121470332) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Name3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
PubChem CID121470332
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Name3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOCCOCCOCCCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C25H50O5/c1-6-7-8-9-10-11-15-27-18-20-29-21-19-28-16-12-13-24(26)30-17-14-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3
InChIKeyOZHSUUUASPKENL-UHFFFAOYSA-N
XLogP6.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 56.18
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-butoxyethoxy)ethoxy]butanoate
CID 121470294
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The IUPAC name of 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate (CID 121470332) is 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The canonical SMILES for 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate is CCCCCCCCOCCOCCOCCCC(=O)OCCC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The InChIKey is OZHSUUUASPKENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O5/c1-6-7-8-9-10-11-15-27-18-20-29-21-19-28-16-12-13-24(26)30-17-14-23(2)22-25(3,4)5/h23H,6-22H2,1-5H3.
What are the key properties of 3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate has a molecular weight of 430.67 g/mol, XLogP of 6.18, 21 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-octoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121470332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).