4,5,5-trimethyl-1-propoxyhexan-2-one

C12H24O2 — CID 115783179

IUPAC4,5,5-trimethyl-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-7-14-9-11(13)8-10(2)12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyLYMQGGVNXCZLKT-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.05
Rot. Bonds6

About 4,5,5-trimethyl-1-propoxyhexan-2-one

4,5,5-trimethyl-1-propoxyhexan-2-one (PubChem CID 115783179) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-propoxyhexan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-propoxyhexan-2-one
PubChem CID115783179
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4,5,5-trimethyl-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-7-14-9-11(13)8-10(2)12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyLYMQGGVNXCZLKT-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxy-2,2,3,3-tetramethylcyclobutan-1-one
CID 130031013
5,5-Dimethyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
CID 103214045
4-(2,2-Dimethylpropyl)oxolan-3-one
CID 15399466
Ethyl 5,5-dimethyl-2-oxohexanoate
CID 18370227
4-Butan-2-yloxan-3-one
CID 19870785
1-Ethoxy-5-methylhexan-2-one
CID 53670575
1-Hydroperoxy-3,3,5-trimethylhexan-2-one
CID 53779070
1-Methoxy-5-methylhexan-2-one
CID 54102695
1-Methoxy-3,5-dimethylhexan-2-one
CID 55269672
1-Methoxy-3-methylhexan-2-one
CID 55270107
1-(2-Ethylhexoxy)-4-methylpentan-2-one
CID 57093010
2-Butoxy-4,4-dimethylhexan-3-one
CID 58004949

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-propoxyhexan-2-one?
The IUPAC name of 4,5,5-trimethyl-1-propoxyhexan-2-one (CID 115783179) is 4,5,5-trimethyl-1-propoxyhexan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1-propoxyhexan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1-propoxyhexan-2-one is CCCOCC(=O)CC(C)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-propoxyhexan-2-one?
The InChIKey is LYMQGGVNXCZLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-7-14-9-11(13)8-10(2)12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 4,5,5-trimethyl-1-propoxyhexan-2-one?
4,5,5-trimethyl-1-propoxyhexan-2-one has a molecular weight of 200.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-propoxyhexan-2-one is sourced from PubChem (CID 115783179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).