oxepan-2-one;propane-1,3-diol

C9H18O4 — CID 172823666

IUPACoxepan-2-one;propane-1,3-diol
SMILESO=C1CCCCCO1.OCCCO
InChIInChI=1S/C6H10O2.C3H8O2/c7-6-4-2-1-3-5-8-6;4-2-1-3-5/h1-5H2;4-5H,1-3H2
InChIKeyUOIMAJRHNBHHLB-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.46
Rot. Bonds2

About oxepan-2-one;propane-1,3-diol

oxepan-2-one;propane-1,3-diol (PubChem CID 172823666) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is oxepan-2-one;propane-1,3-diol.

Molecular Properties

Compound Nameoxepan-2-one;propane-1,3-diol
PubChem CID172823666
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameoxepan-2-one;propane-1,3-diol
SMILESO=C1CCCCCO1.OCCCO
InChIInChI=1S/C6H10O2.C3H8O2/c7-6-4-2-1-3-5-8-6;4-2-1-3-5/h1-5H2;4-5H,1-3H2
InChIKeyUOIMAJRHNBHHLB-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxepan-2-one;propane-1,3-diol?
The IUPAC name of oxepan-2-one;propane-1,3-diol (CID 172823666) is oxepan-2-one;propane-1,3-diol.
What is the SMILES notation for oxepan-2-one;propane-1,3-diol?
The canonical SMILES for oxepan-2-one;propane-1,3-diol is O=C1CCCCCO1.OCCCO.
What is the InChIKey of oxepan-2-one;propane-1,3-diol?
The InChIKey is UOIMAJRHNBHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H8O2/c7-6-4-2-1-3-5-8-6;4-2-1-3-5/h1-5H2;4-5H,1-3H2.
What are the key properties of oxepan-2-one;propane-1,3-diol?
oxepan-2-one;propane-1,3-diol has a molecular weight of 190.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one;propane-1,3-diol is sourced from PubChem (CID 172823666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).