1-cyclopropyl-6,6-dimethylheptane-1,5-dione

C12H20O2 — CID 123777763

IUPAC1-cyclopropyl-6,6-dimethylheptane-1,5-dione
SMILESCC(C)(C)C(=O)CCCC(=O)C1CC1
InChIInChI=1S/C12H20O2/c1-12(2,3)11(14)6-4-5-10(13)9-7-8-9/h9H,4-8H2,1-3H3
InChIKeyZJUXNWVEVMHIEZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds5

About 1-cyclopropyl-6,6-dimethylheptane-1,5-dione

1-cyclopropyl-6,6-dimethylheptane-1,5-dione (PubChem CID 123777763) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-cyclopropyl-6,6-dimethylheptane-1,5-dione.

Molecular Properties

Compound Name1-cyclopropyl-6,6-dimethylheptane-1,5-dione
PubChem CID123777763
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-cyclopropyl-6,6-dimethylheptane-1,5-dione
SMILESCC(C)(C)C(=O)CCCC(=O)C1CC1
InChIInChI=1S/C12H20O2/c1-12(2,3)11(14)6-4-5-10(13)9-7-8-9/h9H,4-8H2,1-3H3
InChIKeyZJUXNWVEVMHIEZ-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508
1-cyclopentyl-5,5-dimethylhexan-1-one
CID 59118963
4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
CID 106727074
7-cyclopropyl-7-oxoheptanoic acid
CID 24726981
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
1-cyclopropyl-4-fluorobutan-1-one
CID 80696866
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1,8-di(cyclobutyl)octane-1,8-dione
CID 70972585
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
N-(5-cyclobutyl-5-oxopentyl)-2,2-dimethylpropanamide
CID 15883436
1-(4-propylcyclohexyl)decan-1-one
CID 65424252

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,6-dimethylheptane-1,5-dione?
The IUPAC name of 1-cyclopropyl-6,6-dimethylheptane-1,5-dione (CID 123777763) is 1-cyclopropyl-6,6-dimethylheptane-1,5-dione.
What is the SMILES notation for 1-cyclopropyl-6,6-dimethylheptane-1,5-dione?
The canonical SMILES for 1-cyclopropyl-6,6-dimethylheptane-1,5-dione is CC(C)(C)C(=O)CCCC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-6,6-dimethylheptane-1,5-dione?
The InChIKey is ZJUXNWVEVMHIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2,3)11(14)6-4-5-10(13)9-7-8-9/h9H,4-8H2,1-3H3.
What are the key properties of 1-cyclopropyl-6,6-dimethylheptane-1,5-dione?
1-cyclopropyl-6,6-dimethylheptane-1,5-dione has a molecular weight of 196.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,6-dimethylheptane-1,5-dione is sourced from PubChem (CID 123777763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).