6-methylidene-3-propyloxan-2-one

C9H14O2 — CID 10080591

IUPAC6-methylidene-3-propyloxan-2-one
SMILESC=C1CCC(CCC)C(=O)O1
InChIInChI=1S/C9H14O2/c1-3-4-8-6-5-7(2)11-9(8)10/h8H,2-6H2,1H3
InChIKeyQRTAJAPGNHLSQB-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.25
Rot. Bonds2

About 6-methylidene-3-propyloxan-2-one

6-methylidene-3-propyloxan-2-one (PubChem CID 10080591) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 6-methylidene-3-propyloxan-2-one.

Molecular Properties

Compound Name6-methylidene-3-propyloxan-2-one
PubChem CID10080591
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name6-methylidene-3-propyloxan-2-one
SMILESC=C1CCC(CCC)C(=O)O1
InChIInChI=1S/C9H14O2/c1-3-4-8-6-5-7(2)11-9(8)10/h8H,2-6H2,1H3
InChIKeyQRTAJAPGNHLSQB-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-3-propyloxan-2-one?
The IUPAC name of 6-methylidene-3-propyloxan-2-one (CID 10080591) is 6-methylidene-3-propyloxan-2-one.
What is the SMILES notation for 6-methylidene-3-propyloxan-2-one?
The canonical SMILES for 6-methylidene-3-propyloxan-2-one is C=C1CCC(CCC)C(=O)O1.
What is the InChIKey of 6-methylidene-3-propyloxan-2-one?
The InChIKey is QRTAJAPGNHLSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-8-6-5-7(2)11-9(8)10/h8H,2-6H2,1H3.
What are the key properties of 6-methylidene-3-propyloxan-2-one?
6-methylidene-3-propyloxan-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-3-propyloxan-2-one is sourced from PubChem (CID 10080591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).