4-(oxolan-2-yl)butan-2-one

C8H14O2 — CID 3027755

IUPAC4-(oxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1CCCO1
InChIInChI=1S/C8H14O2/c1-7(9)4-5-8-3-2-6-10-8/h8H,2-6H2,1H3
InChIKeyPMQRDJLOVZHSOC-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.53
Rot. Bonds3

About 4-(oxolan-2-yl)butan-2-one

4-(oxolan-2-yl)butan-2-one (PubChem CID 3027755) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(oxolan-2-yl)butan-2-one
PubChem CID3027755
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-(oxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1CCCO1
InChIInChI=1S/C8H14O2/c1-7(9)4-5-8-3-2-6-10-8/h8H,2-6H2,1H3
InChIKeyPMQRDJLOVZHSOC-UHFFFAOYSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 4-(oxolan-2-yl)butan-2-one (CID 3027755) is 4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 4-(oxolan-2-yl)butan-2-one is CC(=O)CCC1CCCO1.
What is the InChIKey of 4-(oxolan-2-yl)butan-2-one?
The InChIKey is PMQRDJLOVZHSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(9)4-5-8-3-2-6-10-8/h8H,2-6H2,1H3.
What are the key properties of 4-(oxolan-2-yl)butan-2-one?
4-(oxolan-2-yl)butan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 3027755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).