4-propyloctan-2-one

C11H22O — CID 15632958

IUPAC4-propyloctan-2-one
SMILESCCCCC(CCC)CC(C)=O
InChIInChI=1S/C11H22O/c1-4-6-8-11(7-5-2)9-10(3)12/h11H,4-9H2,1-3H3
InChIKeyXGGOEIFMHBPRGP-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.57
Rot. Bonds7

About 4-propyloctan-2-one

4-propyloctan-2-one (PubChem CID 15632958) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 4-propyloctan-2-one.

Molecular Properties

Compound Name4-propyloctan-2-one
PubChem CID15632958
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name4-propyloctan-2-one
SMILESCCCCC(CCC)CC(C)=O
InChIInChI=1S/C11H22O/c1-4-6-8-11(7-5-2)9-10(3)12/h11H,4-9H2,1-3H3
InChIKeyXGGOEIFMHBPRGP-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
4-(2-hydroxyethyl)heptan-2-one
CID 143211527
(4S)-4-ethylheptan-2-one
CID 87332428
3-propyloctanamide
CID 87886173
methane;4-propyloctane
CID 160687994
5,9-dibutyl-13-propylheptadecane
CID 58862392
3-butylnonanoyl chloride
CID 170901322
methane;(2R)-2-propylhexanoic acid;3-propylhexanoic acid
CID 162150984
2-methyl-5-propyloctan-3-one
CID 130340917
3-propylheptan-1-ol
CID 22492543
S-[(4R)-2-oxooctan-4-yl] ethanethioate
CID 177496726
3-tetradecyloctadecanoic acid
CID 18954670

Frequently Asked Questions

What is the IUPAC name of 4-propyloctan-2-one?
The IUPAC name of 4-propyloctan-2-one (CID 15632958) is 4-propyloctan-2-one.
What is the SMILES notation for 4-propyloctan-2-one?
The canonical SMILES for 4-propyloctan-2-one is CCCCC(CCC)CC(C)=O.
What is the InChIKey of 4-propyloctan-2-one?
The InChIKey is XGGOEIFMHBPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-4-6-8-11(7-5-2)9-10(3)12/h11H,4-9H2,1-3H3.
What are the key properties of 4-propyloctan-2-one?
4-propyloctan-2-one has a molecular weight of 170.30 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyloctan-2-one is sourced from PubChem (CID 15632958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).