butan-2-yl 3-hexoxypropanoate

C13H26O3 — CID 59789565

IUPACbutan-2-yl 3-hexoxypropanoate
SMILESCCCCCCOCCC(=O)OC(C)CC
InChIInChI=1S/C13H26O3/c1-4-6-7-8-10-15-11-9-13(14)16-12(3)5-2/h12H,4-11H2,1-3H3
InChIKeyWEYNOBIFDGLXDZ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.32
Rot. Bonds10

About butan-2-yl 3-hexoxypropanoate

butan-2-yl 3-hexoxypropanoate (PubChem CID 59789565) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is butan-2-yl 3-hexoxypropanoate.

Molecular Properties

Compound Namebutan-2-yl 3-hexoxypropanoate
PubChem CID59789565
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namebutan-2-yl 3-hexoxypropanoate
SMILESCCCCCCOCCC(=O)OC(C)CC
InChIInChI=1S/C13H26O3/c1-4-6-7-8-10-15-11-9-13(14)16-12(3)5-2/h12H,4-11H2,1-3H3
InChIKeyWEYNOBIFDGLXDZ-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-yl 3-hexoxypropanoate 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

ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
CID 171558193
heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121470234
octan-2-yl 4-(2-nonoxyethoxy)butanoate
CID 121469741
heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469872
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
CID 121469801
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
dibutan-2-yl octanedioate
CID 593779
bis[1-(2-hexoxyethoxy)ethyl] hexanedioate
CID 87924919
hexyl 3-heptoxypropanoate
CID 101325522

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-hexoxypropanoate?
The IUPAC name of butan-2-yl 3-hexoxypropanoate (CID 59789565) is butan-2-yl 3-hexoxypropanoate.
What is the SMILES notation for butan-2-yl 3-hexoxypropanoate?
The canonical SMILES for butan-2-yl 3-hexoxypropanoate is CCCCCCOCCC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 3-hexoxypropanoate?
The InChIKey is WEYNOBIFDGLXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-6-7-8-10-15-11-9-13(14)16-12(3)5-2/h12H,4-11H2,1-3H3.
What are the key properties of butan-2-yl 3-hexoxypropanoate?
butan-2-yl 3-hexoxypropanoate has a molecular weight of 230.35 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-hexoxypropanoate is sourced from PubChem (CID 59789565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).