acetic acid;1-butoxybutane

C10H22O3 — CID 22256220

IUPACacetic acid;1-butoxybutane
SMILESCC(=O)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyOHBRHBQMHLEELN-UHFFFAOYSA-N
MW190.28 g/mol
LogP2.69
Rot. Bonds6

About acetic acid;1-butoxybutane

acetic acid;1-butoxybutane (PubChem CID 22256220) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is acetic acid;1-butoxybutane.

Molecular Properties

Compound Nameacetic acid;1-butoxybutane
PubChem CID22256220
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Nameacetic acid;1-butoxybutane
SMILESCC(=O)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyOHBRHBQMHLEELN-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetic acid;1-butoxybutane 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

1-butoxybutane;propan-2-one
CID 18424800
acetic acid;3-butoxypropan-1-ol
CID 71441465
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
butan-2-one;1-butoxybutane;ethane-1,2-diol
CID 174957040
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
acetic acid;dibutyl oxalate
CID 175057200
acetic acid;butyl acetate
CID 158450873
2-butoxyethyl acetate;silver
CID 87311971

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-butoxybutane?
The IUPAC name of acetic acid;1-butoxybutane (CID 22256220) is acetic acid;1-butoxybutane.
What is the SMILES notation for acetic acid;1-butoxybutane?
The canonical SMILES for acetic acid;1-butoxybutane is CC(=O)O.CCCCOCCCC.
What is the InChIKey of acetic acid;1-butoxybutane?
The InChIKey is OHBRHBQMHLEELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h3-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-butoxybutane?
acetic acid;1-butoxybutane has a molecular weight of 190.28 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-butoxybutane is sourced from PubChem (CID 22256220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).