ethane;ethyl 4-methylbenzoate

C12H18O2 — CID 142095143

IUPACethane;ethyl 4-methylbenzoate
SMILESCC.CCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2.C2H6/c1-3-12-10(11)9-6-4-8(2)5-7-9;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyUAEVZXUCJNXSIZ-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.20
Rot. Bonds2

About ethane;ethyl 4-methylbenzoate

ethane;ethyl 4-methylbenzoate (PubChem CID 142095143) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethane;ethyl 4-methylbenzoate.

Molecular Properties

Compound Nameethane;ethyl 4-methylbenzoate
PubChem CID142095143
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethane;ethyl 4-methylbenzoate
SMILESCC.CCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2.C2H6/c1-3-12-10(11)9-6-4-8(2)5-7-9;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyUAEVZXUCJNXSIZ-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl benzoate;toluene
CID 23150750
ethyl 4-aminobenzoate
CID 2337
N,N-diethylethanamine;ethyl 4-methylbenzoate;prop-2-en-1-ol
CID 123552470
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-methylbenzoate?
The IUPAC name of ethane;ethyl 4-methylbenzoate (CID 142095143) is ethane;ethyl 4-methylbenzoate.
What is the SMILES notation for ethane;ethyl 4-methylbenzoate?
The canonical SMILES for ethane;ethyl 4-methylbenzoate is CC.CCOC(=O)c1ccc(C)cc1.
What is the InChIKey of ethane;ethyl 4-methylbenzoate?
The InChIKey is UAEVZXUCJNXSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C2H6/c1-3-12-10(11)9-6-4-8(2)5-7-9;1-2/h4-7H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-methylbenzoate?
ethane;ethyl 4-methylbenzoate has a molecular weight of 194.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-methylbenzoate is sourced from PubChem (CID 142095143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).