ethyl formate;2-methylbutan-2-ylbenzene

C14H22O2 — CID 174608198

IUPACethyl formate;2-methylbutan-2-ylbenzene
SMILESCCC(C)(C)c1ccccc1.CCOC=O
InChIInChI=1S/C11H16.C3H6O2/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-5-3-4/h5-9H,4H2,1-3H3;3H,2H2,1H3
InChIKeyRDNVDUKQYDRFBQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.55
Rot. Bonds4

About ethyl formate;2-methylbutan-2-ylbenzene

ethyl formate;2-methylbutan-2-ylbenzene (PubChem CID 174608198) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl formate;2-methylbutan-2-ylbenzene.

Molecular Properties

Compound Nameethyl formate;2-methylbutan-2-ylbenzene
PubChem CID174608198
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl formate;2-methylbutan-2-ylbenzene
SMILESCCC(C)(C)c1ccccc1.CCOC=O
InChIInChI=1S/C11H16.C3H6O2/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-5-3-4/h5-9H,4H2,1-3H3;3H,2H2,1H3
InChIKeyRDNVDUKQYDRFBQ-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.55
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

formic acid;2-methylbutan-2-ylbenzene
CID 158175832
benzoic acid;ethyl formate
CID 158867459
ethylbenzene;ethyl formate
CID 123765960
ethyl formate;phenoxybenzene
CID 174262860
benzoic acid;ethyl formate;propanoic acid
CID 158740567
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate
CID 174349265
acetic acid;ethyl formate;toluene
CID 160542661
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
benzene;ethyl formate;hexane
CID 174516093
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
CID 174645467
ethyl formate;2-ethylphenol;methane;2-methylpropane-2-thiol
CID 153350935

Frequently Asked Questions

What is the IUPAC name of ethyl formate;2-methylbutan-2-ylbenzene?
The IUPAC name of ethyl formate;2-methylbutan-2-ylbenzene (CID 174608198) is ethyl formate;2-methylbutan-2-ylbenzene.
What is the SMILES notation for ethyl formate;2-methylbutan-2-ylbenzene?
The canonical SMILES for ethyl formate;2-methylbutan-2-ylbenzene is CCC(C)(C)c1ccccc1.CCOC=O.
What is the InChIKey of ethyl formate;2-methylbutan-2-ylbenzene?
The InChIKey is RDNVDUKQYDRFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C3H6O2/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-5-3-4/h5-9H,4H2,1-3H3;3H,2H2,1H3.
What are the key properties of ethyl formate;2-methylbutan-2-ylbenzene?
ethyl formate;2-methylbutan-2-ylbenzene has a molecular weight of 222.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;2-methylbutan-2-ylbenzene is sourced from PubChem (CID 174608198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).