1-(2-ethylhexoxy)-4-methylpentan-2-one

C14H28O2 — CID 57093010

IUPAC1-(2-ethylhexoxy)-4-methylpentan-2-one
SMILESCCCCC(CC)COCC(=O)CC(C)C
InChIInChI=1S/C14H28O2/c1-5-7-8-13(6-2)10-16-11-14(15)9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyCNISCFXIUUJSSL-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.83
Rot. Bonds10

About 1-(2-ethylhexoxy)-4-methylpentan-2-one

1-(2-ethylhexoxy)-4-methylpentan-2-one (PubChem CID 57093010) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-4-methylpentan-2-one
PubChem CID57093010
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name1-(2-ethylhexoxy)-4-methylpentan-2-one
SMILESCCCCC(CC)COCC(=O)CC(C)C
InChIInChI=1S/C14H28O2/c1-5-7-8-13(6-2)10-16-11-14(15)9-12(3)4/h12-13H,5-11H2,1-4H3
InChIKeyCNISCFXIUUJSSL-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Acetaldehyde, ((2-ethylhexyl)oxy)-
CID 103790
1-Ethoxy-4-methylpentan-2-one
CID 316620
1-Methoxy-3-(oxan-4-yl)propan-2-one
CID 62619898
2-(2-Fluoroethoxy)-2,4-dimethylheptan-3-one
CID 130457075
Isopentyl alpha-methoxyethyl ketone
CID 79617250
2,2-Dimethoxy-4-methylheptan-3-one
CID 134890942
4-Ethyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
CID 103214335
4-Methoxy-2-methylhexan-3-one
CID 12696427
4-Methoxy-2,5-dimethylhexan-3-one
CID 12696428
2,5-Dimethyl-4-propan-2-yloxyhexan-3-one
CID 12696429
1-(Cyclohexylmethoxy)propan-2-one
CID 12739798
4-Ethyloxepan-3-one
CID 13541549

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-4-methylpentan-2-one?
The IUPAC name of 1-(2-ethylhexoxy)-4-methylpentan-2-one (CID 57093010) is 1-(2-ethylhexoxy)-4-methylpentan-2-one.
What is the SMILES notation for 1-(2-ethylhexoxy)-4-methylpentan-2-one?
The canonical SMILES for 1-(2-ethylhexoxy)-4-methylpentan-2-one is CCCCC(CC)COCC(=O)CC(C)C.
What is the InChIKey of 1-(2-ethylhexoxy)-4-methylpentan-2-one?
The InChIKey is CNISCFXIUUJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-7-8-13(6-2)10-16-11-14(15)9-12(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-(2-ethylhexoxy)-4-methylpentan-2-one?
1-(2-ethylhexoxy)-4-methylpentan-2-one has a molecular weight of 228.38 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-4-methylpentan-2-one is sourced from PubChem (CID 57093010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).