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

C10H22O3 — CID 118898298

IUPACheptan-3-one;propane-1,2-diol
SMILESCC(O)CO.CCCCC(=O)CC
InChIInChI=1S/C7H14O.C3H8O2/c1-3-5-6-7(8)4-2;1-3(5)2-4/h3-6H2,1-2H3;3-5H,2H2,1H3
InChIKeySIBMVPZXXFOYQL-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.52
Rot. Bonds5

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

heptan-3-one;propane-1,2-diol (PubChem CID 118898298) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is heptan-3-one;propane-1,2-diol.

Molecular Properties

Compound Nameheptan-3-one;propane-1,2-diol
PubChem CID118898298
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Nameheptan-3-one;propane-1,2-diol
SMILESCC(O)CO.CCCCC(=O)CC
InChIInChI=1S/C7H14O.C3H8O2/c1-3-5-6-7(8)4-2;1-3(5)2-4/h3-6H2,1-2H3;3-5H,2H2,1H3
InChIKeySIBMVPZXXFOYQL-UHFFFAOYSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of heptan-3-one;propane-1,2-diol?
The IUPAC name of heptan-3-one;propane-1,2-diol (CID 118898298) is heptan-3-one;propane-1,2-diol.
What is the SMILES notation for heptan-3-one;propane-1,2-diol?
The canonical SMILES for heptan-3-one;propane-1,2-diol is CC(O)CO.CCCCC(=O)CC.
What is the InChIKey of heptan-3-one;propane-1,2-diol?
The InChIKey is SIBMVPZXXFOYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C3H8O2/c1-3-5-6-7(8)4-2;1-3(5)2-4/h3-6H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of heptan-3-one;propane-1,2-diol?
heptan-3-one;propane-1,2-diol has a molecular weight of 190.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-one;propane-1,2-diol is sourced from PubChem (CID 118898298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).