acetic acid;3-butoxypropan-1-ol

C9H20O4 — CID 71441465

IUPACacetic acid;3-butoxypropan-1-ol
SMILESCC(=O)O.CCCCOCCCO
InChIInChI=1S/C7H16O2.C2H4O2/c1-2-3-6-9-7-4-5-8;1-2(3)4/h8H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyWLYZDOHFYOQZIY-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.28
Rot. Bonds6

About acetic acid;3-butoxypropan-1-ol

acetic acid;3-butoxypropan-1-ol (PubChem CID 71441465) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is acetic acid;3-butoxypropan-1-ol.

Molecular Properties

Compound Nameacetic acid;3-butoxypropan-1-ol
PubChem CID71441465
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Nameacetic acid;3-butoxypropan-1-ol
SMILESCC(=O)O.CCCCOCCCO
InChIInChI=1S/C7H16O2.C2H4O2/c1-2-3-6-9-7-4-5-8;1-2(3)4/h8H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyWLYZDOHFYOQZIY-UHFFFAOYSA-N
XLogP1.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498
acetic acid;1-butoxybutane
CID 22256220
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
butan-1-ol;1-butoxybutane
CID 19700093
1-butoxybutane;propan-2-one
CID 18424800
butan-2-one;1-butoxybutane;ethane-1,2-diol
CID 174957040
acetic acid;ethane-1,2-diol;1-propoxypropane
CID 87173369
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
2-butoxyethanol
CID 8133
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-butoxypropan-1-ol?
The IUPAC name of acetic acid;3-butoxypropan-1-ol (CID 71441465) is acetic acid;3-butoxypropan-1-ol.
What is the SMILES notation for acetic acid;3-butoxypropan-1-ol?
The canonical SMILES for acetic acid;3-butoxypropan-1-ol is CC(=O)O.CCCCOCCCO.
What is the InChIKey of acetic acid;3-butoxypropan-1-ol?
The InChIKey is WLYZDOHFYOQZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C2H4O2/c1-2-3-6-9-7-4-5-8;1-2(3)4/h8H,2-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-butoxypropan-1-ol?
acetic acid;3-butoxypropan-1-ol has a molecular weight of 192.25 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-butoxypropan-1-ol is sourced from PubChem (CID 71441465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).