4-methyl-5-propyloxan-2-one

C9H16O2 — CID 89207971

IUPAC4-methyl-5-propyloxan-2-one
SMILESCCCC1COC(=O)CC1C
InChIInChI=1S/C9H16O2/c1-3-4-8-6-11-9(10)5-7(8)2/h7-8H,3-6H2,1-2H3
InChIKeyMHYRPKRSRIAXSA-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.99
Rot. Bonds2

About 4-methyl-5-propyloxan-2-one

4-methyl-5-propyloxan-2-one (PubChem CID 89207971) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-methyl-5-propyloxan-2-one.

Molecular Properties

Compound Name4-methyl-5-propyloxan-2-one
PubChem CID89207971
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-methyl-5-propyloxan-2-one
SMILESCCCC1COC(=O)CC1C
InChIInChI=1S/C9H16O2/c1-3-4-8-6-11-9(10)5-7(8)2/h7-8H,3-6H2,1-2H3
InChIKeyMHYRPKRSRIAXSA-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5S)-4,5-dibutyloxan-2-one
CID 101419586
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
ethane;methane;3-methyl-4-propyloxolane
CID 144611295
4-methyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 89207970
5-hydroxy-4-propyloxolan-2-one
CID 23531071
6-methyl-5-propylpiperidin-2-one
CID 176903708
4-propoxyoxolan-2-one
CID 143714534
4-(3-oxobutyl)-3-propyloxolan-2-one
CID 86573717
5,5-dimethyl-4-propyloxan-2-one
CID 143693600
5-ethyl-4-methyl-1,3-dioxan-2-one
CID 14150825

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-propyloxan-2-one?
The IUPAC name of 4-methyl-5-propyloxan-2-one (CID 89207971) is 4-methyl-5-propyloxan-2-one.
What is the SMILES notation for 4-methyl-5-propyloxan-2-one?
The canonical SMILES for 4-methyl-5-propyloxan-2-one is CCCC1COC(=O)CC1C.
What is the InChIKey of 4-methyl-5-propyloxan-2-one?
The InChIKey is MHYRPKRSRIAXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-8-6-11-9(10)5-7(8)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-methyl-5-propyloxan-2-one?
4-methyl-5-propyloxan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-propyloxan-2-one is sourced from PubChem (CID 89207971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).