5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one

C14H26O2 — CID 59143534

IUPAC5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one
SMILESCCCOC(CC1CC1C)C(=O)CC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-16-14(9-12-8-11(12)4)13(15)7-10(2)3/h10-12,14H,5-9H2,1-4H3
InChIKeyHHKCSQOHXNHMRW-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.44
Rot. Bonds8

About 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one

5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one (PubChem CID 59143534) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one.

Molecular Properties

Compound Name5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one
PubChem CID59143534
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one
SMILESCCCOC(CC1CC1C)C(=O)CC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-16-14(9-12-8-11(12)4)13(15)7-10(2)3/h10-12,14H,5-9H2,1-4H3
InChIKeyHHKCSQOHXNHMRW-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one?
The IUPAC name of 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one (CID 59143534) is 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one.
What is the SMILES notation for 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one?
The canonical SMILES for 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one is CCCOC(CC1CC1C)C(=O)CC(C)C.
What is the InChIKey of 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one?
The InChIKey is HHKCSQOHXNHMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-6-16-14(9-12-8-11(12)4)13(15)7-10(2)3/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one?
5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one has a molecular weight of 226.36 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylcyclopropyl)-2-propoxyhexan-3-one is sourced from PubChem (CID 59143534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).