(4S)-4-ethylheptan-2-one

C9H18O — CID 87332428

IUPAC(4S)-4-ethylheptan-2-one
SMILESCCC[C@H](CC)CC(C)=O
InChIInChI=1S/C9H18O/c1-4-6-9(5-2)7-8(3)10/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyIFLGPEXGQSRERI-VIFPVBQESA-N
MW142.24 g/mol
LogP2.79
Rot. Bonds5

About (4S)-4-ethylheptan-2-one

(4S)-4-ethylheptan-2-one (PubChem CID 87332428) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is (4S)-4-ethylheptan-2-one.

Molecular Properties

Compound Name(4S)-4-ethylheptan-2-one
PubChem CID87332428
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name(4S)-4-ethylheptan-2-one
SMILESCCC[C@H](CC)CC(C)=O
InChIInChI=1S/C9H18O/c1-4-6-9(5-2)7-8(3)10/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyIFLGPEXGQSRERI-VIFPVBQESA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-propyloctan-2-one
CID 15632958
4-(2-hydroxyethyl)heptan-2-one
CID 143211527
ethene;4-ethyl-2-methylhept-1-ene
CID 142412124
bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
bis(3-ethylhexanoyloxy)bismuthanyl 3-ethylhexanoate
CID 141441146
4-ethylhept-6-en-2-one
CID 87771917
ethane;4-methylheptan-2-one
CID 142986053
4-ethylnon-6-en-2-one
CID 59068753
5-ethyl-3-methyloctan-2-one
CID 155598738
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
4-ethylheptane;methane
CID 143165373
2-methyl-5-propyloctan-3-one
CID 130340917

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethylheptan-2-one?
The IUPAC name of (4S)-4-ethylheptan-2-one (CID 87332428) is (4S)-4-ethylheptan-2-one.
What is the SMILES notation for (4S)-4-ethylheptan-2-one?
The canonical SMILES for (4S)-4-ethylheptan-2-one is CCC[C@H](CC)CC(C)=O.
What is the InChIKey of (4S)-4-ethylheptan-2-one?
The InChIKey is IFLGPEXGQSRERI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18O/c1-4-6-9(5-2)7-8(3)10/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (4S)-4-ethylheptan-2-one?
(4S)-4-ethylheptan-2-one has a molecular weight of 142.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethylheptan-2-one is sourced from PubChem (CID 87332428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).