2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one

C12H22O2 — CID 90990711

IUPAC2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one
SMILESC=CC(C)(CC)OCC(C)C(=O)CC
InChIInChI=1S/C12H22O2/c1-6-11(13)10(4)9-14-12(5,7-2)8-3/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyHXXBKLUYHDKHCH-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.97
Rot. Bonds7

About 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one

2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one (PubChem CID 90990711) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one.

Molecular Properties

Compound Name2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one
PubChem CID90990711
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one
SMILESC=CC(C)(CC)OCC(C)C(=O)CC
InChIInChI=1S/C12H22O2/c1-6-11(13)10(4)9-14-12(5,7-2)8-3/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyHXXBKLUYHDKHCH-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-4-prop-2-enoxypentan-2-one
CID 11819278
(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one
CID 89382333
2-Methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one
CID 140688067
2-Methyl-5-propan-2-yloxyhept-6-en-3-one
CID 170925700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one?
The IUPAC name of 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one (CID 90990711) is 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one.
What is the SMILES notation for 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one?
The canonical SMILES for 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one is C=CC(C)(CC)OCC(C)C(=O)CC.
What is the InChIKey of 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one?
The InChIKey is HXXBKLUYHDKHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-11(13)10(4)9-14-12(5,7-2)8-3/h7,10H,2,6,8-9H2,1,3-5H3.
What are the key properties of 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one?
2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one has a molecular weight of 198.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one is sourced from PubChem (CID 90990711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).