1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one

C14H24O2 — CID 59143617

IUPAC1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CCC1)C(=O)CC(C)C
InChIInChI=1S/C14H24O2/c1-4-8-16-14(10-12-6-5-7-12)13(15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyZATHTSDQUYVEGU-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.36
Rot. Bonds8

About 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one

1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one (PubChem CID 59143617) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one.

Molecular Properties

Compound Name1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one
PubChem CID59143617
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CCC1)C(=O)CC(C)C
InChIInChI=1S/C14H24O2/c1-4-8-16-14(10-12-6-5-7-12)13(15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyZATHTSDQUYVEGU-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.36
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-methyl-2-prop-2-enoxyhexan-3-one?
The IUPAC name of 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one (CID 59143617) is 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one.
What is the SMILES notation for 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one?
The canonical SMILES for 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one is C=CCOC(CC1CCC1)C(=O)CC(C)C.
What is the InChIKey of 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one?
The InChIKey is ZATHTSDQUYVEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-8-16-14(10-12-6-5-7-12)13(15)9-11(2)3/h4,11-12,14H,1,5-10H2,2-3H3.
What are the key properties of 1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one?
1-cyclobutyl-5-methyl-2-prop-2-enoxyhexan-3-one has a molecular weight of 224.34 g/mol, XLogP of 3.36, 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-prop-2-enoxyhexan-3-one is sourced from PubChem (CID 59143617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).