3-butyloxan-2-one;ethane

C11H22O2 — CID 142135562

IUPAC3-butyloxan-2-one;ethane
SMILESCC.CCCCC1CCCOC1=O
InChIInChI=1S/C9H16O2.C2H6/c1-2-3-5-8-6-4-7-11-9(8)10;1-2/h8H,2-7H2,1H3;1-2H3
InChIKeyPLRJGUIDWAJQBI-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds3

About 3-butyloxan-2-one;ethane

3-butyloxan-2-one;ethane (PubChem CID 142135562) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-butyloxan-2-one;ethane.

Molecular Properties

Compound Name3-butyloxan-2-one;ethane
PubChem CID142135562
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-butyloxan-2-one;ethane
SMILESCC.CCCCC1CCCOC1=O
InChIInChI=1S/C9H16O2.C2H6/c1-2-3-5-8-6-4-7-11-9(8)10;1-2/h8H,2-7H2,1H3;1-2H3
InChIKeyPLRJGUIDWAJQBI-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyloxan-2-one;ethane?
The IUPAC name of 3-butyloxan-2-one;ethane (CID 142135562) is 3-butyloxan-2-one;ethane.
What is the SMILES notation for 3-butyloxan-2-one;ethane?
The canonical SMILES for 3-butyloxan-2-one;ethane is CC.CCCCC1CCCOC1=O.
What is the InChIKey of 3-butyloxan-2-one;ethane?
The InChIKey is PLRJGUIDWAJQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C2H6/c1-2-3-5-8-6-4-7-11-9(8)10;1-2/h8H,2-7H2,1H3;1-2H3.
What are the key properties of 3-butyloxan-2-one;ethane?
3-butyloxan-2-one;ethane has a molecular weight of 186.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyloxan-2-one;ethane is sourced from PubChem (CID 142135562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).