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

C16H32O5 — CID 121470462

IUPACpropyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
SMILESCCCOC(=O)CCCOCCOCCOCCC(C)C
InChIInChI=1S/C16H32O5/c1-4-8-21-16(17)6-5-9-18-11-13-20-14-12-19-10-7-15(2)3/h15H,4-14H2,1-3H3
InChIKeyIFJPOJDUQNXRHR-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.82
Rot. Bonds15

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

propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate (PubChem CID 121470462) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
PubChem CID121470462
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namepropyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
SMILESCCCOC(=O)CCCOCCOCCOCCC(C)C
InChIInChI=1S/C16H32O5/c1-4-8-21-16(17)6-5-9-18-11-13-20-14-12-19-10-7-15(2)3/h15H,4-14H2,1-3H3
InChIKeyIFJPOJDUQNXRHR-UHFFFAOYSA-N
XLogP2.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.82
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

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
propyl 4-(2-propan-2-yloxyethoxy)butanoate
CID 121469615
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
propyl 10-methylundecanoate
CID 138489997
propyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470201
propyl 4-(2-nonoxyethoxy)butanoate
CID 121469405

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate (CID 121470462) is propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate is CCCOC(=O)CCCOCCOCCOCCC(C)C.
What is the InChIKey of propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The InChIKey is IFJPOJDUQNXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5/c1-4-8-21-16(17)6-5-9-18-11-13-20-14-12-19-10-7-15(2)3/h15H,4-14H2,1-3H3.
What are the key properties of propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate has a molecular weight of 304.43 g/mol, XLogP of 2.82, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121470462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).