tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate

C29H58O6 — CID 121469489

IUPACtetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCOCCC(C)C
InChIInChI=1S/C29H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-35-29(30)17-16-19-31-22-24-33-26-27-34-25-23-32-21-18-28(2)3/h28H,4-27H2,1-3H3
InChIKeyQIGBMUMGRPMYPX-UHFFFAOYSA-N
MW502.78 g/mol
LogP7.12
Rot. Bonds29

About tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate

tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 121469489) has the molecular formula C29H58O6 and a molecular weight of 502.78 g/mol. Its IUPAC name is tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
PubChem CID121469489
Molecular FormulaC29H58O6
Molecular Weight502.78 g/mol
Exact Mass502.42
IUPAC Nametetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCOCCC(C)C
InChIInChI=1S/C29H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-35-29(30)17-16-19-31-22-24-33-26-27-34-25-23-32-21-18-28(2)3/h28H,4-27H2,1-3H3
InChIKeyQIGBMUMGRPMYPX-UHFFFAOYSA-N
XLogP7.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 57.12
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

tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
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-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121470462
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

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate (CID 121469489) is tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate is CCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCOCCC(C)C.
What is the InChIKey of tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is QIGBMUMGRPMYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-35-29(30)17-16-19-31-22-24-33-26-27-34-25-23-32-21-18-28(2)3/h28H,4-27H2,1-3H3.
What are the key properties of tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate?
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 502.78 g/mol, XLogP of 7.12, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).