4-methyl-1-(2-methyloxan-2-yl)pentan-1-one

C12H22O2 — CID 80685770

IUPAC4-methyl-1-(2-methyloxan-2-yl)pentan-1-one
SMILESCC(C)CCC(=O)C1(C)CCCCO1
InChIInChI=1S/C12H22O2/c1-10(2)6-7-11(13)12(3)8-4-5-9-14-12/h10H,4-9H2,1-3H3
InChIKeyRMVSXQAVMJWREH-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds4

About 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one

4-methyl-1-(2-methyloxan-2-yl)pentan-1-one (PubChem CID 80685770) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-(2-methyloxan-2-yl)pentan-1-one
PubChem CID80685770
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-methyl-1-(2-methyloxan-2-yl)pentan-1-one
SMILESCC(C)CCC(=O)C1(C)CCCCO1
InChIInChI=1S/C12H22O2/c1-10(2)6-7-11(13)12(3)8-4-5-9-14-12/h10H,4-9H2,1-3H3
InChIKeyRMVSXQAVMJWREH-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one?
The IUPAC name of 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one (CID 80685770) is 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one.
What is the SMILES notation for 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one?
The canonical SMILES for 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one is CC(C)CCC(=O)C1(C)CCCCO1.
What is the InChIKey of 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one?
The InChIKey is RMVSXQAVMJWREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)6-7-11(13)12(3)8-4-5-9-14-12/h10H,4-9H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one?
4-methyl-1-(2-methyloxan-2-yl)pentan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyloxan-2-yl)pentan-1-one is sourced from PubChem (CID 80685770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).