4-(3-hydroxypropoxy)butyl acetate

C9H18O4 — CID 19879655

IUPAC4-(3-hydroxypropoxy)butyl acetate
SMILESCC(=O)OCCCCOCCCO
InChIInChI=1S/C9H18O4/c1-9(11)13-8-3-2-6-12-7-4-5-10/h10H,2-8H2,1H3
InChIKeyPJLNZUDQYHVSOB-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.73
Rot. Bonds8

About 4-(3-hydroxypropoxy)butyl acetate

4-(3-hydroxypropoxy)butyl acetate (PubChem CID 19879655) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-(3-hydroxypropoxy)butyl acetate.

Molecular Properties

Compound Name4-(3-hydroxypropoxy)butyl acetate
PubChem CID19879655
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name4-(3-hydroxypropoxy)butyl acetate
SMILESCC(=O)OCCCCOCCCO
InChIInChI=1S/C9H18O4/c1-9(11)13-8-3-2-6-12-7-4-5-10/h10H,2-8H2,1H3
InChIKeyPJLNZUDQYHVSOB-UHFFFAOYSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxypropoxy)butyl acetate 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

copper;4-hydroxybutyl acetate
CID 174883849
4-hydroxybutyl acetate;1-propoxypropane
CID 87513978
2-(2-butoxyethoxy)ethanol;pentyl acetate
CID 159514789
butan-1-ol;4-hydroxybutyl acetate
CID 141004053
11-acetyloxyundecyl acetate
CID 87784419
1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
CID 173134193
3-octoxypropyl acetate
CID 21272964
dodecan-1-ol;pentyl acetate
CID 174729333
butane-1,4-diol;butyl acetate
CID 87703873
6-ethoxyhexyl acetate
CID 123617931
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2-(3-sulfanylpropoxy)ethyl acetate
CID 171581130

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropoxy)butyl acetate?
The IUPAC name of 4-(3-hydroxypropoxy)butyl acetate (CID 19879655) is 4-(3-hydroxypropoxy)butyl acetate.
What is the SMILES notation for 4-(3-hydroxypropoxy)butyl acetate?
The canonical SMILES for 4-(3-hydroxypropoxy)butyl acetate is CC(=O)OCCCCOCCCO.
What is the InChIKey of 4-(3-hydroxypropoxy)butyl acetate?
The InChIKey is PJLNZUDQYHVSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-9(11)13-8-3-2-6-12-7-4-5-10/h10H,2-8H2,1H3.
What are the key properties of 4-(3-hydroxypropoxy)butyl acetate?
4-(3-hydroxypropoxy)butyl acetate has a molecular weight of 190.24 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropoxy)butyl acetate is sourced from PubChem (CID 19879655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).