propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate

C16H32O5 — CID 121469653

IUPACpropan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
SMILESCC(C)CCOCCOCCOCCCC(=O)OC(C)C
InChIInChI=1S/C16H32O5/c1-14(2)7-9-19-11-13-20-12-10-18-8-5-6-16(17)21-15(3)4/h14-15H,5-13H2,1-4H3
InChIKeyBKFQVRLHZQNMOW-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.81
Rot. Bonds14

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

propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469653) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
PubChem CID121469653
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namepropan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
SMILESCC(C)CCOCCOCCOCCCC(=O)OC(C)C
InChIInChI=1S/C16H32O5/c1-14(2)7-9-19-11-13-20-12-10-18-8-5-6-16(17)21-15(3)4/h14-15H,5-13H2,1-4H3
InChIKeyBKFQVRLHZQNMOW-UHFFFAOYSA-N
XLogP2.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-(2-ethoxyethoxy)butanoate
CID 121470224
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
CID 121469801
octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469926
propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121470462
propan-2-yl 6-methylheptanoate
CID 23338189
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
propan-2-yl 5-propoxypentanoate
CID 134561604
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate (CID 121469653) is propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate is CC(C)CCOCCOCCOCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The InChIKey is BKFQVRLHZQNMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5/c1-14(2)7-9-19-11-13-20-12-10-18-8-5-6-16(17)21-15(3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate has a molecular weight of 304.43 g/mol, XLogP of 2.81, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).