acetic acid;formic acid;3-methylpentane-1,5-diol

C9H20O6 — CID 87753829

IUPACacetic acid;formic acid;3-methylpentane-1,5-diol
SMILESCC(=O)O.CC(CCO)CCO.O=CO
InChIInChI=1S/C6H14O2.C2H4O2.CH2O2/c1-6(2-4-7)3-5-8;1-2(3)4;2-1-3/h6-8H,2-5H2,1H3;1H3,(H,3,4);1H,(H,2,3)
InChIKeyMULCSSRBNWIEJC-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.18
Rot. Bonds4

About acetic acid;formic acid;3-methylpentane-1,5-diol

acetic acid;formic acid;3-methylpentane-1,5-diol (PubChem CID 87753829) has the molecular formula C9H20O6 and a molecular weight of 224.25 g/mol. Its IUPAC name is acetic acid;formic acid;3-methylpentane-1,5-diol.

Molecular Properties

Compound Nameacetic acid;formic acid;3-methylpentane-1,5-diol
PubChem CID87753829
Molecular FormulaC9H20O6
Molecular Weight224.25 g/mol
Exact Mass224.13
IUPAC Nameacetic acid;formic acid;3-methylpentane-1,5-diol
SMILESCC(=O)O.CC(CCO)CCO.O=CO
InChIInChI=1S/C6H14O2.C2H4O2.CH2O2/c1-6(2-4-7)3-5-8;1-2(3)4;2-1-3/h6-8H,2-5H2,1H3;1H3,(H,3,4);1H,(H,2,3)
InChIKeyMULCSSRBNWIEJC-UHFFFAOYSA-N
XLogP0.18
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158162755
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CID 87346473
acetic acid;formic acid;methanamine
CID 174229487
acetic acid;formic acid;methanol;hydrate
CID 162111021
2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
CID 103256167
acetic acid;7-methoxy-3,7-dimethyloct-5-en-1-ol
CID 71401661
acetic acid;9-methyldodecan-1-ol
CID 71407240
bis(hexanoic acid);3-methylpentane-1,5-diol
CID 87072933
5-hydroxy-2-(1-hydroxypropan-2-yl)-3-methylpentanal
CID 123494495
acetic acid;formic acid;hex-3-yne-2,5-diol
CID 87346441

Frequently Asked Questions

What is the IUPAC name of acetic acid;formic acid;3-methylpentane-1,5-diol?
The IUPAC name of acetic acid;formic acid;3-methylpentane-1,5-diol (CID 87753829) is acetic acid;formic acid;3-methylpentane-1,5-diol.
What is the SMILES notation for acetic acid;formic acid;3-methylpentane-1,5-diol?
The canonical SMILES for acetic acid;formic acid;3-methylpentane-1,5-diol is CC(=O)O.CC(CCO)CCO.O=CO.
What is the InChIKey of acetic acid;formic acid;3-methylpentane-1,5-diol?
The InChIKey is MULCSSRBNWIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H4O2.CH2O2/c1-6(2-4-7)3-5-8;1-2(3)4;2-1-3/h6-8H,2-5H2,1H3;1H3,(H,3,4);1H,(H,2,3).
What are the key properties of acetic acid;formic acid;3-methylpentane-1,5-diol?
acetic acid;formic acid;3-methylpentane-1,5-diol has a molecular weight of 224.25 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;formic acid;3-methylpentane-1,5-diol is sourced from PubChem (CID 87753829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).