ethane-1,2-diol;pentan-3-one

C7H16O3 — CID 87374843

IUPACethane-1,2-diol;pentan-3-one
SMILESCCC(=O)CC.OCCO
InChIInChI=1S/C5H10O.C2H6O2/c1-3-5(6)4-2;3-1-2-4/h3-4H2,1-2H3;3-4H,1-2H2
InChIKeyVNZPHMVQAYQUTF-UHFFFAOYSA-N
MW148.20 g/mol
LogP0.35
Rot. Bonds3

About ethane-1,2-diol;pentan-3-one

ethane-1,2-diol;pentan-3-one (PubChem CID 87374843) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is ethane-1,2-diol;pentan-3-one.

Molecular Properties

Compound Nameethane-1,2-diol;pentan-3-one
PubChem CID87374843
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Nameethane-1,2-diol;pentan-3-one
SMILESCCC(=O)CC.OCCO
InChIInChI=1S/C5H10O.C2H6O2/c1-3-5(6)4-2;3-1-2-4/h3-4H2,1-2H3;3-4H,1-2H2
InChIKeyVNZPHMVQAYQUTF-UHFFFAOYSA-N
XLogP0.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87285903
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CID 164579168
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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;pentan-3-one?
The IUPAC name of ethane-1,2-diol;pentan-3-one (CID 87374843) is ethane-1,2-diol;pentan-3-one.
What is the SMILES notation for ethane-1,2-diol;pentan-3-one?
The canonical SMILES for ethane-1,2-diol;pentan-3-one is CCC(=O)CC.OCCO.
What is the InChIKey of ethane-1,2-diol;pentan-3-one?
The InChIKey is VNZPHMVQAYQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C2H6O2/c1-3-5(6)4-2;3-1-2-4/h3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;pentan-3-one?
ethane-1,2-diol;pentan-3-one has a molecular weight of 148.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;pentan-3-one is sourced from PubChem (CID 87374843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).