(5R)-5-methylheptan-3-one

C8H16O — CID 6566014

IUPAC(5R)-5-methylheptan-3-one
SMILESCCC(=O)C[C@H](C)CC
InChIInChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyPSBKJPTZCVYXSD-SSDOTTSWSA-N
MW128.21 g/mol
LogP2.40
Rot. Bonds4

About (5R)-5-methylheptan-3-one

(5R)-5-methylheptan-3-one (PubChem CID 6566014) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is (5R)-5-methylheptan-3-one.

Molecular Properties

Compound Name(5R)-5-methylheptan-3-one
PubChem CID6566014
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name(5R)-5-methylheptan-3-one
SMILESCCC(=O)C[C@H](C)CC
InChIInChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyPSBKJPTZCVYXSD-SSDOTTSWSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dimethylheptan-4-one;5-methylheptan-3-one
CID 162014497
5-methylnonane-3,7-dione
CID 58421184
8-ethyl-5,10-dimethyldodecane-3,7-dione
CID 123280162
1-methoxy-4-methylhexan-2-one
CID 62619896
1-amino-7-methylnonan-5-one
CID 116571906
4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
CID 65135210
4-methyloctane-3,6-dione
CID 14711976
carbonic acid;3-methylpentane
CID 173481374
ethyl (3R)-3-methylpentanoate
CID 7567160
(3S)-3-methyl-N-oxopentanamide
CID 174497955
2-ethyl-4-oxohexanoic acid
CID 71436970
7-(aminomethyl)-3,9-dimethyldecan-5-one
CID 116576821

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methylheptan-3-one?
The IUPAC name of (5R)-5-methylheptan-3-one (CID 6566014) is (5R)-5-methylheptan-3-one.
What is the SMILES notation for (5R)-5-methylheptan-3-one?
The canonical SMILES for (5R)-5-methylheptan-3-one is CCC(=O)C[C@H](C)CC.
What is the InChIKey of (5R)-5-methylheptan-3-one?
The InChIKey is PSBKJPTZCVYXSD-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of (5R)-5-methylheptan-3-one?
(5R)-5-methylheptan-3-one has a molecular weight of 128.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methylheptan-3-one is sourced from PubChem (CID 6566014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).