acetic acid;octane-1,2-diol

C10H22O4 — CID 71443933

IUPACacetic acid;octane-1,2-diol
SMILESCC(=O)O.CCCCCCC(O)CO
InChIInChI=1S/C8H18O2.C2H4O2/c1-2-3-4-5-6-8(10)7-9;1-2(3)4/h8-10H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyIQYOGNHDXROPGQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.40
Rot. Bonds6

About acetic acid;octane-1,2-diol

acetic acid;octane-1,2-diol (PubChem CID 71443933) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is acetic acid;octane-1,2-diol.

Molecular Properties

Compound Nameacetic acid;octane-1,2-diol
PubChem CID71443933
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Nameacetic acid;octane-1,2-diol
SMILESCC(=O)O.CCCCCCC(O)CO
InChIInChI=1S/C8H18O2.C2H4O2/c1-2-3-4-5-6-8(10)7-9;1-2(3)4/h8-10H,2-7H2,1H3;1H3,(H,3,4)
InChIKeyIQYOGNHDXROPGQ-UHFFFAOYSA-N
XLogP1.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;octane-1,2-diol
CID 87196944
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
sodium;dodecane-1,2-diol;acetate
CID 87531967
sodium;decane-1,2-diol;acetate
CID 162338833
CID 158891282
CID 158891282
decane-1,2-diol;decanoic acid
CID 174865520
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278

Frequently Asked Questions

What is the IUPAC name of acetic acid;octane-1,2-diol?
The IUPAC name of acetic acid;octane-1,2-diol (CID 71443933) is acetic acid;octane-1,2-diol.
What is the SMILES notation for acetic acid;octane-1,2-diol?
The canonical SMILES for acetic acid;octane-1,2-diol is CC(=O)O.CCCCCCC(O)CO.
What is the InChIKey of acetic acid;octane-1,2-diol?
The InChIKey is IQYOGNHDXROPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C2H4O2/c1-2-3-4-5-6-8(10)7-9;1-2(3)4/h8-10H,2-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;octane-1,2-diol?
acetic acid;octane-1,2-diol has a molecular weight of 206.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;octane-1,2-diol is sourced from PubChem (CID 71443933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).