ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one

C8H16O4 — CID 175032099

IUPACethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one
SMILESO=C1CCCC1CO.OCCO
InChIInChI=1S/C6H10O2.C2H6O2/c7-4-5-2-1-3-6(5)8;3-1-2-4/h5,7H,1-4H2;3-4H,1-2H2
InChIKeyIHDIYUYLXCSQHA-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.68
Rot. Bonds2

About ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one

ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one (PubChem CID 175032099) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Nameethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one
PubChem CID175032099
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one
SMILESO=C1CCCC1CO.OCCO
InChIInChI=1S/C6H10O2.C2H6O2/c7-4-5-2-1-3-6(5)8;3-1-2-4/h5,7H,1-4H2;3-4H,1-2H2
InChIKeyIHDIYUYLXCSQHA-UHFFFAOYSA-N
XLogP-0.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one?
The IUPAC name of ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one (CID 175032099) is ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one.
What is the SMILES notation for ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one?
The canonical SMILES for ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one is O=C1CCCC1CO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one?
The InChIKey is IHDIYUYLXCSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C2H6O2/c7-4-5-2-1-3-6(5)8;3-1-2-4/h5,7H,1-4H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one?
ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one has a molecular weight of 176.21 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 175032099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).