butane-1,3-diol;cyclopentanone

C9H18O3 — CID 157365903

IUPACbutane-1,3-diol;cyclopentanone
SMILESCC(O)CCO.O=C1CCCC1
InChIInChI=1S/C5H8O.C4H10O2/c6-5-3-1-2-4-5;1-4(6)2-3-5/h1-4H2;4-6H,2-3H2,1H3
InChIKeyBJEGPJZPRHWVER-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.88
Rot. Bonds2

About butane-1,3-diol;cyclopentanone

butane-1,3-diol;cyclopentanone (PubChem CID 157365903) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is butane-1,3-diol;cyclopentanone.

Molecular Properties

Compound Namebutane-1,3-diol;cyclopentanone
PubChem CID157365903
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namebutane-1,3-diol;cyclopentanone
SMILESCC(O)CCO.O=C1CCCC1
InChIInChI=1S/C5H8O.C4H10O2/c6-5-3-1-2-4-5;1-4(6)2-3-5/h1-4H2;4-6H,2-3H2,1H3
InChIKeyBJEGPJZPRHWVER-UHFFFAOYSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;cyclopentanone?
The IUPAC name of butane-1,3-diol;cyclopentanone (CID 157365903) is butane-1,3-diol;cyclopentanone.
What is the SMILES notation for butane-1,3-diol;cyclopentanone?
The canonical SMILES for butane-1,3-diol;cyclopentanone is CC(O)CCO.O=C1CCCC1.
What is the InChIKey of butane-1,3-diol;cyclopentanone?
The InChIKey is BJEGPJZPRHWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H10O2/c6-5-3-1-2-4-5;1-4(6)2-3-5/h1-4H2;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;cyclopentanone?
butane-1,3-diol;cyclopentanone has a molecular weight of 174.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;cyclopentanone is sourced from PubChem (CID 157365903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).