6-ethoxy-3-ethylhexan-2-one

C10H20O2 — CID 65180817

IUPAC6-ethoxy-3-ethylhexan-2-one
SMILESCCOCCCC(CC)C(C)=O
InChIInChI=1S/C10H20O2/c1-4-10(9(3)11)7-6-8-12-5-2/h10H,4-8H2,1-3H3
InChIKeyQKZMKLDOZKAIPQ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds7

About 6-ethoxy-3-ethylhexan-2-one

6-ethoxy-3-ethylhexan-2-one (PubChem CID 65180817) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 6-ethoxy-3-ethylhexan-2-one.

Molecular Properties

Compound Name6-ethoxy-3-ethylhexan-2-one
PubChem CID65180817
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name6-ethoxy-3-ethylhexan-2-one
SMILESCCOCCCC(CC)C(C)=O
InChIInChI=1S/C10H20O2/c1-4-10(9(3)11)7-6-8-12-5-2/h10H,4-8H2,1-3H3
InChIKeyQKZMKLDOZKAIPQ-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
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

5-ethoxy-2-(2-ethoxyethyl)pentanoic acid
CID 121219340
3-ethyl-5-fluoropentan-2-one
CID 80696730
N-(5-ethoxypentan-2-yl)acetamide
CID 89138295
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
6-ethoxy-3-ethyl-5-hydroxyhexan-2-one
CID 79428529
methyl 5-ethoxy-2-methylpentanoate
CID 123669552
3-ethoxypropyl acetate
CID 14847874
ethoxyethane;2-ethyloctanoic acid
CID 87339497
5-ethoxy-2-methoxycarbonylpentanoic acid
CID 103973323
N-[(5S)-5-ethyl-6-oxoheptyl]formamide
CID 159837872
6-ethoxy-2-methylhexanoic acid
CID 21074373
3-(2-chloroethyl)-6-methoxyhexan-2-one
CID 103344104

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-ethylhexan-2-one?
The IUPAC name of 6-ethoxy-3-ethylhexan-2-one (CID 65180817) is 6-ethoxy-3-ethylhexan-2-one.
What is the SMILES notation for 6-ethoxy-3-ethylhexan-2-one?
The canonical SMILES for 6-ethoxy-3-ethylhexan-2-one is CCOCCCC(CC)C(C)=O.
What is the InChIKey of 6-ethoxy-3-ethylhexan-2-one?
The InChIKey is QKZMKLDOZKAIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-10(9(3)11)7-6-8-12-5-2/h10H,4-8H2,1-3H3.
What are the key properties of 6-ethoxy-3-ethylhexan-2-one?
6-ethoxy-3-ethylhexan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-ethylhexan-2-one is sourced from PubChem (CID 65180817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).