1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one

C16H28O2 — CID 59143538

IUPAC1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one
SMILESCC(C)(C)CC(=O)C(CC1CCC1)OCC1CC1
InChIInChI=1S/C16H28O2/c1-16(2,3)10-14(17)15(9-12-5-4-6-12)18-11-13-7-8-13/h12-13,15H,4-11H2,1-3H3
InChIKeyKOCSSTDINSHHCQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.98
Rot. Bonds7

About 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one

1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one (PubChem CID 59143538) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one
PubChem CID59143538
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one
SMILESCC(C)(C)CC(=O)C(CC1CCC1)OCC1CC1
InChIInChI=1S/C16H28O2/c1-16(2,3)10-14(17)15(9-12-5-4-6-12)18-11-13-7-8-13/h12-13,15H,4-11H2,1-3H3
InChIKeyKOCSSTDINSHHCQ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one?
The IUPAC name of 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one (CID 59143538) is 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one.
What is the SMILES notation for 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one?
The canonical SMILES for 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one is CC(C)(C)CC(=O)C(CC1CCC1)OCC1CC1.
What is the InChIKey of 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one?
The InChIKey is KOCSSTDINSHHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-16(2,3)10-14(17)15(9-12-5-4-6-12)18-11-13-7-8-13/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one?
1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one has a molecular weight of 252.40 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-(cyclopropylmethoxy)-5,5-dimethylhexan-3-one is sourced from PubChem (CID 59143538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).