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

C37H74O6 — CID 121470253

IUPAC16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O6/c1-4-5-6-7-16-19-22-27-39-30-32-41-34-35-42-33-31-40-28-24-26-37(38)43-29-23-20-17-14-12-10-8-9-11-13-15-18-21-25-36(2)3/h36H,4-35H2,1-3H3
InChIKeyGMMYJSAIWGFXDB-UHFFFAOYSA-N
MW614.99 g/mol
LogP10.24
Rot. Bonds37

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

16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121470253) has the molecular formula C37H74O6 and a molecular weight of 614.99 g/mol. Its IUPAC name is 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121470253
Molecular FormulaC37H74O6
Molecular Weight614.99 g/mol
Exact Mass614.55
IUPAC Name16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O6/c1-4-5-6-7-16-19-22-27-39-30-32-41-34-35-42-33-31-40-28-24-26-37(38)43-29-23-20-17-14-12-10-8-9-11-13-15-18-21-25-36(2)3/h36H,4-35H2,1-3H3
InChIKeyGMMYJSAIWGFXDB-UHFFFAOYSA-N
XLogP10.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.99
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469817
7-methyloctyl 4-(2-undecoxyethoxy)butanoate
CID 140909659
7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 140909661
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate (CID 121470253) is 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is GMMYJSAIWGFXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O6/c1-4-5-6-7-16-19-22-27-39-30-32-41-34-35-42-33-31-40-28-24-26-37(38)43-29-23-20-17-14-12-10-8-9-11-13-15-18-21-25-36(2)3/h36H,4-35H2,1-3H3.
What are the key properties of 16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate?
16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 614.99 g/mol, XLogP of 10.24, 37 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-nonoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).