1-(1-methoxycyclohexyl)-3-methylpentan-1-one

C13H24O2 — CID 116748049

IUPAC1-(1-methoxycyclohexyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)C1(OC)CCCCC1
InChIInChI=1S/C13H24O2/c1-4-11(2)10-12(14)13(15-3)8-6-5-7-9-13/h11H,4-10H2,1-3H3
InChIKeyQEZJUASQGSVDPC-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.34
Rot. Bonds5

About 1-(1-methoxycyclohexyl)-3-methylpentan-1-one

1-(1-methoxycyclohexyl)-3-methylpentan-1-one (PubChem CID 116748049) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-(1-methoxycyclohexyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclohexyl)-3-methylpentan-1-one
PubChem CID116748049
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-(1-methoxycyclohexyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)C1(OC)CCCCC1
InChIInChI=1S/C13H24O2/c1-4-11(2)10-12(14)13(15-3)8-6-5-7-9-13/h11H,4-10H2,1-3H3
InChIKeyQEZJUASQGSVDPC-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclohexyl)-3-methylpentan-1-one?
The IUPAC name of 1-(1-methoxycyclohexyl)-3-methylpentan-1-one (CID 116748049) is 1-(1-methoxycyclohexyl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(1-methoxycyclohexyl)-3-methylpentan-1-one?
The canonical SMILES for 1-(1-methoxycyclohexyl)-3-methylpentan-1-one is CCC(C)CC(=O)C1(OC)CCCCC1.
What is the InChIKey of 1-(1-methoxycyclohexyl)-3-methylpentan-1-one?
The InChIKey is QEZJUASQGSVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-11(2)10-12(14)13(15-3)8-6-5-7-9-13/h11H,4-10H2,1-3H3.
What are the key properties of 1-(1-methoxycyclohexyl)-3-methylpentan-1-one?
1-(1-methoxycyclohexyl)-3-methylpentan-1-one has a molecular weight of 212.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexyl)-3-methylpentan-1-one is sourced from PubChem (CID 116748049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).