1-(6-butoxyhexoxy)propan-2-one

C13H26O3 — CID 23560321

IUPAC1-(6-butoxyhexoxy)propan-2-one
SMILESCCCCOCCCCCCOCC(C)=O
InChIInChI=1S/C13H26O3/c1-3-4-9-15-10-7-5-6-8-11-16-12-13(2)14/h3-12H2,1-2H3
InChIKeyTYYNNNCOPRUOLR-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.97
Rot. Bonds12

About 1-(6-butoxyhexoxy)propan-2-one

1-(6-butoxyhexoxy)propan-2-one (PubChem CID 23560321) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-(6-butoxyhexoxy)propan-2-one.

Molecular Properties

Compound Name1-(6-butoxyhexoxy)propan-2-one
PubChem CID23560321
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1-(6-butoxyhexoxy)propan-2-one
SMILESCCCCOCCCCCCOCC(C)=O
InChIInChI=1S/C13H26O3/c1-3-4-9-15-10-7-5-6-8-11-16-12-13(2)14/h3-12H2,1-2H3
InChIKeyTYYNNNCOPRUOLR-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Hexoxypropan-2-one
CID 10909836
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-butoxyhexoxy)propan-2-one?
The IUPAC name of 1-(6-butoxyhexoxy)propan-2-one (CID 23560321) is 1-(6-butoxyhexoxy)propan-2-one.
What is the SMILES notation for 1-(6-butoxyhexoxy)propan-2-one?
The canonical SMILES for 1-(6-butoxyhexoxy)propan-2-one is CCCCOCCCCCCOCC(C)=O.
What is the InChIKey of 1-(6-butoxyhexoxy)propan-2-one?
The InChIKey is TYYNNNCOPRUOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-4-9-15-10-7-5-6-8-11-16-12-13(2)14/h3-12H2,1-2H3.
What are the key properties of 1-(6-butoxyhexoxy)propan-2-one?
1-(6-butoxyhexoxy)propan-2-one has a molecular weight of 230.35 g/mol, XLogP of 2.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butoxyhexoxy)propan-2-one is sourced from PubChem (CID 23560321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).