1-octan-2-yloxypentan-2-one

C13H26O2 — CID 62042507

IUPAC1-octan-2-yloxypentan-2-one
SMILESCCCCCCC(C)OCC(=O)CCC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-10-12(3)15-11-13(14)9-5-2/h12H,4-11H2,1-3H3
InChIKeyAAFIYMJOUORZLP-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.73
Rot. Bonds10

About 1-octan-2-yloxypentan-2-one

1-octan-2-yloxypentan-2-one (PubChem CID 62042507) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-octan-2-yloxypentan-2-one.

Molecular Properties

Compound Name1-octan-2-yloxypentan-2-one
PubChem CID62042507
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name1-octan-2-yloxypentan-2-one
SMILESCCCCCCC(C)OCC(=O)CCC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-10-12(3)15-11-13(14)9-5-2/h12H,4-11H2,1-3H3
InChIKeyAAFIYMJOUORZLP-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.73
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

nonan-2-yl butanoate
CID 551252
octan-2-yloxymethanol
CID 57306212
6-octan-2-yloxyhexan-2-one
CID 43793687
2-ethoxytridecane
CID 54143367
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
8-oxoundecan-2-yl acetate
CID 57435735
2-(octan-2-yloxymethyl)prop-2-en-1-amine
CID 103074506

Frequently Asked Questions

What is the IUPAC name of 1-octan-2-yloxypentan-2-one?
The IUPAC name of 1-octan-2-yloxypentan-2-one (CID 62042507) is 1-octan-2-yloxypentan-2-one.
What is the SMILES notation for 1-octan-2-yloxypentan-2-one?
The canonical SMILES for 1-octan-2-yloxypentan-2-one is CCCCCCC(C)OCC(=O)CCC.
What is the InChIKey of 1-octan-2-yloxypentan-2-one?
The InChIKey is AAFIYMJOUORZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-7-8-10-12(3)15-11-13(14)9-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 1-octan-2-yloxypentan-2-one?
1-octan-2-yloxypentan-2-one has a molecular weight of 214.35 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-2-yloxypentan-2-one is sourced from PubChem (CID 62042507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).