(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one

C13H26O — CID 162101589

IUPAC(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
SMILESCCC(C)[C@@H](CC(C)C)C(=O)C(C)C
InChIInChI=1S/C13H26O/c1-7-11(6)12(8-9(2)3)13(14)10(4)5/h9-12H,7-8H2,1-6H3/t11?,12-/m1/s1
InChIKeyFICABEYSLRITMB-PIJUOVFKSA-N
MW198.35 g/mol
LogP3.92
Rot. Bonds6

About (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one

(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one (PubChem CID 162101589) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one.

Molecular Properties

Compound Name(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
PubChem CID162101589
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
SMILESCCC(C)[C@@H](CC(C)C)C(=O)C(C)C
InChIInChI=1S/C13H26O/c1-7-11(6)12(8-9(2)3)13(14)10(4)5/h9-12H,7-8H2,1-6H3/t11?,12-/m1/s1
InChIKeyFICABEYSLRITMB-PIJUOVFKSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one
CID 162170254
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270
2-butan-2-yl-5-methylhexanamide
CID 174491174
(4R)-2,5-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
CID 153494768
2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one
CID 130441179
ethane;2,4,5-trimethylheptane
CID 142268679
alumane;2,4,5-trimethylheptane
CID 174508217
2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
CID 174839184
(4R)-4-ethoxy-2-methylhexan-3-one
CID 176614582
3-methyl-2-propylpentanoic acid
CID 54305821

Frequently Asked Questions

What is the IUPAC name of (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one?
The IUPAC name of (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one (CID 162101589) is (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one.
What is the SMILES notation for (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one?
The canonical SMILES for (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one is CCC(C)[C@@H](CC(C)C)C(=O)C(C)C.
What is the InChIKey of (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one?
The InChIKey is FICABEYSLRITMB-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H26O/c1-7-11(6)12(8-9(2)3)13(14)10(4)5/h9-12H,7-8H2,1-6H3/t11?,12-/m1/s1.
What are the key properties of (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one?
(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one has a molecular weight of 198.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one is sourced from PubChem (CID 162101589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).