ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate

C25H36O2 — CID 143366332

IUPACethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate
SMILESCC.CCC(CC)(CC)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
InChIInChI=1S/C23H30O2.C2H6/c1-6-23(7-2,8-3)20-13-14-21(17(4)15-20)19-11-9-18(10-12-19)16-22(24)25-5;1-2/h9-15H,6-8,16H2,1-5H3;1-2H3
InChIKeyISKXEHNDAXTUKA-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.87
Rot. Bonds7

About ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate

ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate (PubChem CID 143366332) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate
PubChem CID143366332
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Nameethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate
SMILESCC.CCC(CC)(CC)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
InChIInChI=1S/C23H30O2.C2H6/c1-6-23(7-2,8-3)20-13-14-21(17(4)15-20)19-11-9-18(10-12-19)16-22(24)25-5;1-2/h9-15H,6-8,16H2,1-5H3;1-2H3
InChIKeyISKXEHNDAXTUKA-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate?
The IUPAC name of ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate (CID 143366332) is ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate is CC.CCC(CC)(CC)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1.
What is the InChIKey of ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate?
The InChIKey is ISKXEHNDAXTUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2.C2H6/c1-6-23(7-2,8-3)20-13-14-21(17(4)15-20)19-11-9-18(10-12-19)16-22(24)25-5;1-2/h9-15H,6-8,16H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate?
ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate has a molecular weight of 368.56 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate is sourced from PubChem (CID 143366332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).