1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone

C18H28O2 — CID 43800419

IUPAC1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone
SMILESCCCCC(CC)COCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H28O2/c1-5-7-8-16(6-2)12-20-13-18(19)17-10-9-14(3)15(4)11-17/h9-11,16H,5-8,12-13H2,1-4H3
InChIKeyLUCNSALWQGQHGW-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.72
Rot. Bonds9

About 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone

1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone (PubChem CID 43800419) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone
PubChem CID43800419
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone
SMILESCCCCC(CC)COCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H28O2/c1-5-7-8-16(6-2)12-20-13-18(19)17-10-9-14(3)15(4)11-17/h9-11,16H,5-8,12-13H2,1-4H3
InChIKeyLUCNSALWQGQHGW-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylhexoxy)ethanone
CID 43800418
2-(2-ethylhexoxy)acetic acid
CID 11651287
1-(2-ethylhexoxy)-3-methylbutan-2-one
CID 79396410
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylbenzoyl)peroxypentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266967
2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate
CID 173267241
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
2-(2-ethylbutoxy)-1-(2,4,6-trimethylphenyl)ethanone
CID 114208464

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone (CID 43800419) is 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone is CCCCC(CC)COCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone?
The InChIKey is LUCNSALWQGQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-7-8-16(6-2)12-20-13-18(19)17-10-9-14(3)15(4)11-17/h9-11,16H,5-8,12-13H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone?
1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone has a molecular weight of 276.42 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone is sourced from PubChem (CID 43800419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).