1-hexoxypropan-2-one

C9H18O2 — CID 10909836

IUPAC1-hexoxypropan-2-one
SMILESCCCCCCOCC(C)=O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-11-8-9(2)10/h3-8H2,1-2H3
InChIKeyAPOKGGYUGXMFNF-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds7

About 1-hexoxypropan-2-one

1-hexoxypropan-2-one (PubChem CID 10909836) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-hexoxypropan-2-one.

Molecular Properties

Compound Name1-hexoxypropan-2-one
PubChem CID10909836
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-hexoxypropan-2-one
SMILESCCCCCCOCC(C)=O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-11-8-9(2)10/h3-8H2,1-2H3
InChIKeyAPOKGGYUGXMFNF-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-hexoxypropan-2-one
CID 10059019
1,3-Dipentoxypropan-2-one
CID 12430759
Acetonyl decyl ether
CID 13699404
(Hexyloxy)acetaldehyde
CID 87167
Hexyl pyruvate
CID 523898
1-(Cyclohexyloxy)acetone
CID 3019146
2-Hexoxypropanoyl fluoride
CID 139957483
1,1-Difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one;ethane
CID 142609529
Palmitoxyacetone
CID 15701879
3-(Hexyloxy)-2-oxopropanal
CID 3022761
1,1-Difluoro-1-(6-propan-2-yloxyhexoxy)propan-2-one
CID 142609530
1-Nonoxypropan-2-one
CID 13721925

Frequently Asked Questions

What is the IUPAC name of 1-hexoxypropan-2-one?
The IUPAC name of 1-hexoxypropan-2-one (CID 10909836) is 1-hexoxypropan-2-one.
What is the SMILES notation for 1-hexoxypropan-2-one?
The canonical SMILES for 1-hexoxypropan-2-one is CCCCCCOCC(C)=O.
What is the InChIKey of 1-hexoxypropan-2-one?
The InChIKey is APOKGGYUGXMFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-6-7-11-8-9(2)10/h3-8H2,1-2H3.
What are the key properties of 1-hexoxypropan-2-one?
1-hexoxypropan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxypropan-2-one is sourced from PubChem (CID 10909836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).