(3R)-3-methyloctan-2-one

C72H144O8 — CID 158725350

IUPAC(3R)-3-methyloctan-2-one
SMILESCCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O
InChIInChI=1S/8C9H18O/c8*1-4-5-6-7-8(2)9(3)10/h8*8H,4-7H2,1-3H3/t8*8-/m11111111/s1
InChIKeyIKKVAYMDRJYPAB-UGJSBMTMSA-N
MW1137.94 g/mol
LogP22.33
Rot. Bonds40

About (3R)-3-methyloctan-2-one

(3R)-3-methyloctan-2-one (PubChem CID 158725350) has the molecular formula C72H144O8 and a molecular weight of 1137.94 g/mol. Its IUPAC name is (3R)-3-methyloctan-2-one.

Molecular Properties

Compound Name(3R)-3-methyloctan-2-one
PubChem CID158725350
Molecular FormulaC72H144O8
Molecular Weight1137.94 g/mol
Exact Mass1137.09
IUPAC Name(3R)-3-methyloctan-2-one
SMILESCCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O
InChIInChI=1S/8C9H18O/c8*1-4-5-6-7-8(2)9(3)10/h8*8H,4-7H2,1-3H3/t8*8-/m11111111/s1
InChIKeyIKKVAYMDRJYPAB-UGJSBMTMSA-N
XLogP22.33
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.94
LogP ≤ 522.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
7-hydroxy-3-methyldodecan-2-one
CID 91423870
3-methyl-6-nonan-2-yloxyheptan-2-one
CID 88917406
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
(3S)-7-chloro-3-methylheptan-2-one
CID 141061105
3-(methylamino)nonan-2-one
CID 21024660
4-hydroxy-3-methyldecan-2-one
CID 14120382
(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one
CID 163498407
2-methylheptanamide;2-methylhexanamide
CID 160718848

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyloctan-2-one?
The IUPAC name of (3R)-3-methyloctan-2-one (CID 158725350) is (3R)-3-methyloctan-2-one.
What is the SMILES notation for (3R)-3-methyloctan-2-one?
The canonical SMILES for (3R)-3-methyloctan-2-one is CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.CCCCC[C@@H](C)C(C)=O.
What is the InChIKey of (3R)-3-methyloctan-2-one?
The InChIKey is IKKVAYMDRJYPAB-UGJSBMTMSA-N. The full InChI is InChI=1S/8C9H18O/c8*1-4-5-6-7-8(2)9(3)10/h8*8H,4-7H2,1-3H3/t8*8-/m11111111/s1.
What are the key properties of (3R)-3-methyloctan-2-one?
(3R)-3-methyloctan-2-one has a molecular weight of 1137.94 g/mol, XLogP of 22.33, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyloctan-2-one is sourced from PubChem (CID 158725350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).