ethane;oxepane-3,5-diol

C8H18O3 — CID 176685419

IUPACethane;oxepane-3,5-diol
SMILESCC.OC1CCOCC(O)C1
InChIInChI=1S/C6H12O3.C2H6/c7-5-1-2-9-4-6(8)3-5;1-2/h5-8H,1-4H2;1-2H3
InChIKeyBNFWTIMNEAGNIU-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.54
Rot. Bonds

About ethane;oxepane-3,5-diol

ethane;oxepane-3,5-diol (PubChem CID 176685419) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is ethane;oxepane-3,5-diol.

Molecular Properties

Compound Nameethane;oxepane-3,5-diol
PubChem CID176685419
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Nameethane;oxepane-3,5-diol
SMILESCC.OC1CCOCC(O)C1
InChIInChI=1S/C6H12O3.C2H6/c7-5-1-2-9-4-6(8)3-5;1-2/h5-8H,1-4H2;1-2H3
InChIKeyBNFWTIMNEAGNIU-UHFFFAOYSA-N
XLogP0.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(3R)-oxolan-3-ol
CID 145226146
(3R)-oxolan-3-ol;hydrochloride
CID 101043602
oxolan-3-ol;propane
CID 144858845
6-fluorooxepan-4-ol
CID 176685604
(3S,5S)-5-hydroxyoxepane-3-carboxylic acid
CID 68653290
3-[methyl(oxolan-3-yl)amino]cyclohexan-1-ol
CID 82749082
ethane;methanol;oxepan-3-ol;propane
CID 176685478
ethane;4-methyl-1,4-oxazepan-6-ol
CID 169236342
(3R,4S)-4-prop-1-en-2-yloxan-3-ol
CID 14982330
(2R,4R)-2-(oxan-4-yl)oxan-4-ol
CID 95335722
acetic acid;1,4,7,10,13,16-hexaoxacyclononadecan-18-ol
CID 71403215
3-methyloxetane;oxetan-3-ol
CID 159981362

Frequently Asked Questions

What is the IUPAC name of ethane;oxepane-3,5-diol?
The IUPAC name of ethane;oxepane-3,5-diol (CID 176685419) is ethane;oxepane-3,5-diol.
What is the SMILES notation for ethane;oxepane-3,5-diol?
The canonical SMILES for ethane;oxepane-3,5-diol is CC.OC1CCOCC(O)C1.
What is the InChIKey of ethane;oxepane-3,5-diol?
The InChIKey is BNFWTIMNEAGNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C2H6/c7-5-1-2-9-4-6(8)3-5;1-2/h5-8H,1-4H2;1-2H3.
What are the key properties of ethane;oxepane-3,5-diol?
ethane;oxepane-3,5-diol has a molecular weight of 162.23 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxepane-3,5-diol is sourced from PubChem (CID 176685419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).