butan-2-yl 4-methylbenzoate;ethane

C14H22O2 — CID 157040400

IUPACbutan-2-yl 4-methylbenzoate;ethane
SMILESCC.CCC(C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O2.C2H6/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11;1-2/h5-8,10H,4H2,1-3H3;1-2H3
InChIKeyVKRZXBZZKQQZHF-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.98
Rot. Bonds3

About butan-2-yl 4-methylbenzoate;ethane

butan-2-yl 4-methylbenzoate;ethane (PubChem CID 157040400) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is butan-2-yl 4-methylbenzoate;ethane.

Molecular Properties

Compound Namebutan-2-yl 4-methylbenzoate;ethane
PubChem CID157040400
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namebutan-2-yl 4-methylbenzoate;ethane
SMILESCC.CCC(C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O2.C2H6/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11;1-2/h5-8,10H,4H2,1-3H3;1-2H3
InChIKeyVKRZXBZZKQQZHF-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane
CID 144517787
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
1-chloropropyl 4-methylbenzoate
CID 101290044
butan-2-yl 4-nitrobenzoate
CID 591695
5,6,9-trimethyldecan-2-yl 4-methylbenzoate
CID 144725619
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-methylbenzoate;ethane?
The IUPAC name of butan-2-yl 4-methylbenzoate;ethane (CID 157040400) is butan-2-yl 4-methylbenzoate;ethane.
What is the SMILES notation for butan-2-yl 4-methylbenzoate;ethane?
The canonical SMILES for butan-2-yl 4-methylbenzoate;ethane is CC.CCC(C)OC(=O)c1ccc(C)cc1.
What is the InChIKey of butan-2-yl 4-methylbenzoate;ethane?
The InChIKey is VKRZXBZZKQQZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C2H6/c1-4-10(3)14-12(13)11-7-5-9(2)6-8-11;1-2/h5-8,10H,4H2,1-3H3;1-2H3.
What are the key properties of butan-2-yl 4-methylbenzoate;ethane?
butan-2-yl 4-methylbenzoate;ethane has a molecular weight of 222.33 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-methylbenzoate;ethane is sourced from PubChem (CID 157040400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).