3-ethyl-2,2,5-trimethylheptan-4-one

C12H24O — CID 12547655

IUPAC3-ethyl-2,2,5-trimethylheptan-4-one
SMILESCCC(C)C(=O)C(CC)C(C)(C)C
InChIInChI=1S/C12H24O/c1-7-9(3)11(13)10(8-2)12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyULQXQYWMLCNGHZ-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.67
Rot. Bonds4

About 3-ethyl-2,2,5-trimethylheptan-4-one

3-ethyl-2,2,5-trimethylheptan-4-one (PubChem CID 12547655) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 3-ethyl-2,2,5-trimethylheptan-4-one.

Molecular Properties

Compound Name3-ethyl-2,2,5-trimethylheptan-4-one
PubChem CID12547655
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name3-ethyl-2,2,5-trimethylheptan-4-one
SMILESCCC(C)C(=O)C(CC)C(C)(C)C
InChIInChI=1S/C12H24O/c1-7-9(3)11(13)10(8-2)12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyULQXQYWMLCNGHZ-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxy-2,5-dimethylheptan-4-one
CID 87066906
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione
CID 19371370
4-methyl-2-(methylamino)hexan-3-one
CID 116564888
(2R)-2-(diethylamino)-4-methylhexan-3-one
CID 130410399
5-tert-butyl-3,7-diethylnonane-4,6-dione
CID 19371353
N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
CID 139337569

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2,5-trimethylheptan-4-one?
The IUPAC name of 3-ethyl-2,2,5-trimethylheptan-4-one (CID 12547655) is 3-ethyl-2,2,5-trimethylheptan-4-one.
What is the SMILES notation for 3-ethyl-2,2,5-trimethylheptan-4-one?
The canonical SMILES for 3-ethyl-2,2,5-trimethylheptan-4-one is CCC(C)C(=O)C(CC)C(C)(C)C.
What is the InChIKey of 3-ethyl-2,2,5-trimethylheptan-4-one?
The InChIKey is ULQXQYWMLCNGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-7-9(3)11(13)10(8-2)12(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of 3-ethyl-2,2,5-trimethylheptan-4-one?
3-ethyl-2,2,5-trimethylheptan-4-one has a molecular weight of 184.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2,5-trimethylheptan-4-one is sourced from PubChem (CID 12547655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).