1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene

C21H30O — CID 178169906

IUPAC1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene
SMILESCC(C)c1cccc(C(C)C)c1.CCc1cccc(OC)c1
InChIInChI=1S/C12H18.C9H12O/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-3-8-5-4-6-9(7-8)10-2/h5-10H,1-4H3;4-7H,3H2,1-2H3
InChIKeyLUTAUYMMCJZTCQ-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.19
Rot. Bonds4

About 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene

1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene (PubChem CID 178169906) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene
PubChem CID178169906
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene
SMILESCC(C)c1cccc(C(C)C)c1.CCc1cccc(OC)c1
InChIInChI=1S/C12H18.C9H12O/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-3-8-5-4-6-9(7-8)10-2/h5-10H,1-4H3;4-7H,3H2,1-2H3
InChIKeyLUTAUYMMCJZTCQ-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
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N-[(3-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
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CID 46033610

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene?
The IUPAC name of 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene (CID 178169906) is 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene.
What is the SMILES notation for 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene?
The canonical SMILES for 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene is CC(C)c1cccc(C(C)C)c1.CCc1cccc(OC)c1.
What is the InChIKey of 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene?
The InChIKey is LUTAUYMMCJZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C9H12O/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-3-8-5-4-6-9(7-8)10-2/h5-10H,1-4H3;4-7H,3H2,1-2H3.
What are the key properties of 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene?
1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene has a molecular weight of 298.47 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzene;1-ethyl-3-methoxybenzene is sourced from PubChem (CID 178169906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).