ethylbenzene;ethyl formate

C11H16O2 — CID 123765960

IUPACethylbenzene;ethyl formate
SMILESCCOC=O.CCc1ccccc1
InChIInChI=1S/C8H10.C3H6O2/c1-2-8-6-4-3-5-7-8;1-2-5-3-4/h3-7H,2H2,1H3;3H,2H2,1H3
InChIKeyDYJLZGOTDWHYRG-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.43
Rot. Bonds3

About ethylbenzene;ethyl formate

ethylbenzene;ethyl formate (PubChem CID 123765960) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethylbenzene;ethyl formate.

Molecular Properties

Compound Nameethylbenzene;ethyl formate
PubChem CID123765960
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethylbenzene;ethyl formate
SMILESCCOC=O.CCc1ccccc1
InChIInChI=1S/C8H10.C3H6O2/c1-2-8-6-4-3-5-7-8;1-2-5-3-4/h3-7H,2H2,1H3;3H,2H2,1H3
InChIKeyDYJLZGOTDWHYRG-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 160682480
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CID 174262860
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CID 159397616
ethylbenzene;methoxyethane
CID 90842646
acetic acid;ethyl formate;toluene
CID 160542661
aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate
CID 174349265
ethylbenzene;molybdenum
CID 161189179
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;ethyl formate?
The IUPAC name of ethylbenzene;ethyl formate (CID 123765960) is ethylbenzene;ethyl formate.
What is the SMILES notation for ethylbenzene;ethyl formate?
The canonical SMILES for ethylbenzene;ethyl formate is CCOC=O.CCc1ccccc1.
What is the InChIKey of ethylbenzene;ethyl formate?
The InChIKey is DYJLZGOTDWHYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C3H6O2/c1-2-8-6-4-3-5-7-8;1-2-5-3-4/h3-7H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethylbenzene;ethyl formate?
ethylbenzene;ethyl formate has a molecular weight of 180.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;ethyl formate is sourced from PubChem (CID 123765960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).