4-hydroxybutyl acetate;1-propoxypropane

C12H26O4 — CID 87513978

IUPAC4-hydroxybutyl acetate;1-propoxypropane
SMILESCC(=O)OCCCCO.CCCOCCC
InChIInChI=1S/C6H12O3.C6H14O/c1-6(8)9-5-3-2-4-7;1-3-5-7-6-4-2/h7H,2-5H2,1H3;3-6H2,1-2H3
InChIKeyZNYOCQPQGNOFNM-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.14
Rot. Bonds8

About 4-hydroxybutyl acetate;1-propoxypropane

4-hydroxybutyl acetate;1-propoxypropane (PubChem CID 87513978) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-hydroxybutyl acetate;1-propoxypropane.

Molecular Properties

Compound Name4-hydroxybutyl acetate;1-propoxypropane
PubChem CID87513978
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name4-hydroxybutyl acetate;1-propoxypropane
SMILESCC(=O)OCCCCO.CCCOCCC
InChIInChI=1S/C6H12O3.C6H14O/c1-6(8)9-5-3-2-4-7;1-3-5-7-6-4-2/h7H,2-5H2,1H3;3-6H2,1-2H3
InChIKeyZNYOCQPQGNOFNM-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxybutyl acetate;1-propoxypropane 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

butan-1-ol;4-hydroxybutyl acetate
CID 141004053
dodecan-1-ol;pentyl acetate
CID 174729333
butane-1,4-diol;butyl acetate
CID 87703873
4-(3-hydroxypropoxy)butyl acetate
CID 19879655
copper;4-hydroxybutyl acetate
CID 174883849
2-[2-(2-hydroxyethoxy)ethoxy]ethyl acetate;1-propoxypropane
CID 87238314
2-(2-butoxyethoxy)ethanol;pentyl acetate
CID 159514789
1-(2-ethoxyethoxy)propane;2-hydroxyethyl acetate
CID 90282040
1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
CID 173134193
3-octoxypropyl acetate
CID 21272964
2-butoxyethyl acetate;2-propoxyethyl acetate
CID 88726109
butyl acetate;ethoxyethane;2-(2-hydroxyethoxy)ethanol
CID 87066406

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl acetate;1-propoxypropane?
The IUPAC name of 4-hydroxybutyl acetate;1-propoxypropane (CID 87513978) is 4-hydroxybutyl acetate;1-propoxypropane.
What is the SMILES notation for 4-hydroxybutyl acetate;1-propoxypropane?
The canonical SMILES for 4-hydroxybutyl acetate;1-propoxypropane is CC(=O)OCCCCO.CCCOCCC.
What is the InChIKey of 4-hydroxybutyl acetate;1-propoxypropane?
The InChIKey is ZNYOCQPQGNOFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C6H14O/c1-6(8)9-5-3-2-4-7;1-3-5-7-6-4-2/h7H,2-5H2,1H3;3-6H2,1-2H3.
What are the key properties of 4-hydroxybutyl acetate;1-propoxypropane?
4-hydroxybutyl acetate;1-propoxypropane has a molecular weight of 234.34 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl acetate;1-propoxypropane is sourced from PubChem (CID 87513978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).