1-cyclobutyl-5-methyl-2-propoxyhexan-3-one

C14H26O2 — CID 59143548

IUPAC1-cyclobutyl-5-methyl-2-propoxyhexan-3-one
SMILESCCCOC(CC1CCC1)C(=O)CC(C)C
InChIInChI=1S/C14H26O2/c1-4-8-16-14(10-12-6-5-7-12)13(15)9-11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKeySXKNSRJCBWRAHM-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.59
Rot. Bonds8

About 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one

1-cyclobutyl-5-methyl-2-propoxyhexan-3-one (PubChem CID 59143548) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one.

Molecular Properties

Compound Name1-cyclobutyl-5-methyl-2-propoxyhexan-3-one
PubChem CID59143548
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-cyclobutyl-5-methyl-2-propoxyhexan-3-one
SMILESCCCOC(CC1CCC1)C(=O)CC(C)C
InChIInChI=1S/C14H26O2/c1-4-8-16-14(10-12-6-5-7-12)13(15)9-11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKeySXKNSRJCBWRAHM-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one?
The IUPAC name of 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one (CID 59143548) is 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one.
What is the SMILES notation for 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one?
The canonical SMILES for 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one is CCCOC(CC1CCC1)C(=O)CC(C)C.
What is the InChIKey of 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one?
The InChIKey is SXKNSRJCBWRAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-8-16-14(10-12-6-5-7-12)13(15)9-11(2)3/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one?
1-cyclobutyl-5-methyl-2-propoxyhexan-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5-methyl-2-propoxyhexan-3-one is sourced from PubChem (CID 59143548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).