acetic acid;hexane-2,5-diol

C8H18O4 — CID 71365730

IUPACacetic acid;hexane-2,5-diol
SMILESCC(=O)O.CC(O)CCC(C)O
InChIInChI=1S/C6H14O2.C2H4O2/c1-5(7)3-4-6(2)8;1-2(3)4/h5-8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyRVUYKQHWLQFVKA-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.62
Rot. Bonds3

About acetic acid;hexane-2,5-diol

acetic acid;hexane-2,5-diol (PubChem CID 71365730) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is acetic acid;hexane-2,5-diol.

Molecular Properties

Compound Nameacetic acid;hexane-2,5-diol
PubChem CID71365730
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Nameacetic acid;hexane-2,5-diol
SMILESCC(=O)O.CC(O)CCC(C)O
InChIInChI=1S/C6H14O2.C2H4O2/c1-5(7)3-4-6(2)8;1-2(3)4/h5-8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyRVUYKQHWLQFVKA-UHFFFAOYSA-N
XLogP0.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-2-methylhexanoic acid
CID 19873756
acetic acid;bis(butan-2-ol)
CID 139558658
2,5-dihydroxyhexanoic acid
CID 18424665
ethane;hexane-2,5-diol
CID 143963822
acetic acid;tridecan-2-ol
CID 71339808
hexanedioic acid;hexane-2,5-diol
CID 160536258
(5S)-5-hydroxyhexan-2-one
CID 11491928
acetic acid;methanetriol
CID 174483633
(4R,7R)-4,7-dihydroxyoctanoic acid
CID 90401423
acetic acid;(2R)-hexan-2-ol;hexan-2-one
CID 118050364
acetic acid;1-aminoethanol
CID 87647185
pentadecane-2,5,8,11,14-pentol
CID 175190041

Frequently Asked Questions

What is the IUPAC name of acetic acid;hexane-2,5-diol?
The IUPAC name of acetic acid;hexane-2,5-diol (CID 71365730) is acetic acid;hexane-2,5-diol.
What is the SMILES notation for acetic acid;hexane-2,5-diol?
The canonical SMILES for acetic acid;hexane-2,5-diol is CC(=O)O.CC(O)CCC(C)O.
What is the InChIKey of acetic acid;hexane-2,5-diol?
The InChIKey is RVUYKQHWLQFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H4O2/c1-5(7)3-4-6(2)8;1-2(3)4/h5-8H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;hexane-2,5-diol?
acetic acid;hexane-2,5-diol has a molecular weight of 178.23 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hexane-2,5-diol is sourced from PubChem (CID 71365730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).