5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one

C15H26O2 — CID 59143631

IUPAC5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CC1C)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O2/c1-6-7-17-14(9-12-8-11(12)2)13(16)10-15(3,4)5/h6,11-12,14H,1,7-10H2,2-5H3
InChIKeyDESIRFDHKOJFHT-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.61
Rot. Bonds7

About 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one

5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one (PubChem CID 59143631) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one
PubChem CID59143631
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CC1C)C(=O)CC(C)(C)C
InChIInChI=1S/C15H26O2/c1-6-7-17-14(9-12-8-11(12)2)13(16)10-15(3,4)5/h6,11-12,14H,1,7-10H2,2-5H3
InChIKeyDESIRFDHKOJFHT-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one?
The IUPAC name of 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one (CID 59143631) is 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one.
What is the SMILES notation for 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one?
The canonical SMILES for 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one is C=CCOC(CC1CC1C)C(=O)CC(C)(C)C.
What is the InChIKey of 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one?
The InChIKey is DESIRFDHKOJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-7-17-14(9-12-8-11(12)2)13(16)10-15(3,4)5/h6,11-12,14H,1,7-10H2,2-5H3.
What are the key properties of 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one?
5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one has a molecular weight of 238.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(2-methylcyclopropyl)-2-prop-2-enoxyhexan-3-one is sourced from PubChem (CID 59143631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).