16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate

C36H72O6 — CID 121469986

IUPAC16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate
SMILESCCCCC(CC)COCCOCCOCCOCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H72O6/c1-5-7-23-35(6-2)33-41-32-31-40-30-29-39-28-27-38-25-21-24-36(37)42-26-20-18-16-14-12-10-8-9-11-13-15-17-19-22-34(3)4/h34-35H,5-33H2,1-4H3
InChIKeyPZRWEVGQAJALCG-UHFFFAOYSA-N
MW600.97 g/mol
LogP9.71
Rot. Bonds35

About 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate

16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 121469986) has the molecular formula C36H72O6 and a molecular weight of 600.97 g/mol. Its IUPAC name is 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate
PubChem CID121469986
Molecular FormulaC36H72O6
Molecular Weight600.97 g/mol
Exact Mass600.53
IUPAC Name16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate
SMILESCCCCC(CC)COCCOCCOCCOCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H72O6/c1-5-7-23-35(6-2)33-41-32-31-40-30-29-39-28-27-38-25-21-24-36(37)42-26-20-18-16-14-12-10-8-9-11-13-15-17-19-22-34(3)4/h34-35H,5-33H2,1-4H3
InChIKeyPZRWEVGQAJALCG-UHFFFAOYSA-N
XLogP9.71
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate with MolForge

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Related Compounds

8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate
CID 121469699
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469817
16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470253
7-methyloctyl 4-(2-undecoxyethoxy)butanoate
CID 140909659
7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 140909661
7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 140909679
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
CID 121469477
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate (CID 121469986) is 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate is CCCCC(CC)COCCOCCOCCOCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is PZRWEVGQAJALCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O6/c1-5-7-23-35(6-2)33-41-32-31-40-30-29-39-28-27-38-25-21-24-36(37)42-26-20-18-16-14-12-10-8-9-11-13-15-17-19-22-34(3)4/h34-35H,5-33H2,1-4H3.
What are the key properties of 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate?
16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 600.97 g/mol, XLogP of 9.71, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).