acetic acid;butan-1-ol;propane-1,2-diol

C9H22O5 — CID 175324133

IUPACacetic acid;butan-1-ol;propane-1,2-diol
SMILESCC(=O)O.CC(O)CO.CCCCO
InChIInChI=1S/C4H10O.C3H8O2.C2H4O2/c1-2-3-4-5;1-3(5)2-4;1-2(3)4/h5H,2-4H2,1H3;3-5H,2H2,1H3;1H3,(H,3,4)
InChIKeyLYCGYZWSAQAMMN-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.23
Rot. Bonds3

About acetic acid;butan-1-ol;propane-1,2-diol

acetic acid;butan-1-ol;propane-1,2-diol (PubChem CID 175324133) has the molecular formula C9H22O5 and a molecular weight of 210.27 g/mol. Its IUPAC name is acetic acid;butan-1-ol;propane-1,2-diol.

Molecular Properties

Compound Nameacetic acid;butan-1-ol;propane-1,2-diol
PubChem CID175324133
Molecular FormulaC9H22O5
Molecular Weight210.27 g/mol
Exact Mass210.15
IUPAC Nameacetic acid;butan-1-ol;propane-1,2-diol
SMILESCC(=O)O.CC(O)CO.CCCCO
InChIInChI=1S/C4H10O.C3H8O2.C2H4O2/c1-2-3-4-5;1-3(5)2-4;1-2(3)4/h5H,2-4H2,1H3;3-5H,2H2,1H3;1H3,(H,3,4)
InChIKeyLYCGYZWSAQAMMN-UHFFFAOYSA-N
XLogP0.23
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;butan-1-ol;propane-1,2-diol?
The IUPAC name of acetic acid;butan-1-ol;propane-1,2-diol (CID 175324133) is acetic acid;butan-1-ol;propane-1,2-diol.
What is the SMILES notation for acetic acid;butan-1-ol;propane-1,2-diol?
The canonical SMILES for acetic acid;butan-1-ol;propane-1,2-diol is CC(=O)O.CC(O)CO.CCCCO.
What is the InChIKey of acetic acid;butan-1-ol;propane-1,2-diol?
The InChIKey is LYCGYZWSAQAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H8O2.C2H4O2/c1-2-3-4-5;1-3(5)2-4;1-2(3)4/h5H,2-4H2,1H3;3-5H,2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;butan-1-ol;propane-1,2-diol?
acetic acid;butan-1-ol;propane-1,2-diol has a molecular weight of 210.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butan-1-ol;propane-1,2-diol is sourced from PubChem (CID 175324133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).