dodecylbenzene;(2-ethylphenyl) acetate

C28H42O2 — CID 19987880

IUPACdodecylbenzene;(2-ethylphenyl) acetate
SMILESCCCCCCCCCCCCc1ccccc1.CCc1ccccc1OC(C)=O
InChIInChI=1S/C18H30.C10H12O2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3-9-6-4-5-7-10(9)12-8(2)11/h11,13-14,16-17H,2-10,12,15H2,1H3;4-7H,3H2,1-2H3
InChIKeyWXTIXCYZKCFTJJ-UHFFFAOYSA-N
MW410.64 g/mol
LogP8.32
Rot. Bonds13

About dodecylbenzene;(2-ethylphenyl) acetate

dodecylbenzene;(2-ethylphenyl) acetate (PubChem CID 19987880) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is dodecylbenzene;(2-ethylphenyl) acetate.

Molecular Properties

Compound Namedodecylbenzene;(2-ethylphenyl) acetate
PubChem CID19987880
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Namedodecylbenzene;(2-ethylphenyl) acetate
SMILESCCCCCCCCCCCCc1ccccc1.CCc1ccccc1OC(C)=O
InChIInChI=1S/C18H30.C10H12O2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3-9-6-4-5-7-10(9)12-8(2)11/h11,13-14,16-17H,2-10,12,15H2,1H3;4-7H,3H2,1-2H3
InChIKeyWXTIXCYZKCFTJJ-UHFFFAOYSA-N
XLogP8.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(4-decylphenyl) acetate
CID 57064765
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
(2-pentylphenyl) hydrogen carbonate
CID 66866102
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of dodecylbenzene;(2-ethylphenyl) acetate?
The IUPAC name of dodecylbenzene;(2-ethylphenyl) acetate (CID 19987880) is dodecylbenzene;(2-ethylphenyl) acetate.
What is the SMILES notation for dodecylbenzene;(2-ethylphenyl) acetate?
The canonical SMILES for dodecylbenzene;(2-ethylphenyl) acetate is CCCCCCCCCCCCc1ccccc1.CCc1ccccc1OC(C)=O.
What is the InChIKey of dodecylbenzene;(2-ethylphenyl) acetate?
The InChIKey is WXTIXCYZKCFTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C10H12O2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3-9-6-4-5-7-10(9)12-8(2)11/h11,13-14,16-17H,2-10,12,15H2,1H3;4-7H,3H2,1-2H3.
What are the key properties of dodecylbenzene;(2-ethylphenyl) acetate?
dodecylbenzene;(2-ethylphenyl) acetate has a molecular weight of 410.64 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylbenzene;(2-ethylphenyl) acetate is sourced from PubChem (CID 19987880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).