1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one

C15H26O2 — CID 59143595

IUPAC1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O2/c1-5-9-17-14(10-12-7-6-8-12)13(16)11-15(2,3)4/h5,12,14H,1,6-11H2,2-4H3
InChIKeyYWWHHXWVQQFIRT-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.75
Rot. Bonds7

About 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one

1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one (PubChem CID 59143595) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one.

Molecular Properties

Compound Name1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
PubChem CID59143595
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O2/c1-5-9-17-14(10-12-7-6-8-12)13(16)11-15(2,3)4/h5,12,14H,1,6-11H2,2-4H3
InChIKeyYWWHHXWVQQFIRT-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
The IUPAC name of 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one (CID 59143595) is 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one.
What is the SMILES notation for 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
The canonical SMILES for 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one is C=CCOC(CC1CCC1)C(=O)CC(C)(C)C.
What is the InChIKey of 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
The InChIKey is YWWHHXWVQQFIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-9-17-14(10-12-7-6-8-12)13(16)11-15(2,3)4/h5,12,14H,1,6-11H2,2-4H3.
What are the key properties of 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one has a molecular weight of 238.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one is sourced from PubChem (CID 59143595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).