1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene

C17H24 — CID 170971912

IUPAC1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
SMILESCc1cccc(C(C)C)c1.Cc1ccccc1.[H][H]
InChIInChI=1S/C10H14.C7H8.H2/c1-8(2)10-6-4-5-9(3)7-10;1-7-5-3-2-4-6-7;/h4-8H,1-3H3;2-6H,1H3;1H
InChIKeySYYVGOMOFBGHEG-UHFFFAOYSA-N
MW228.38 g/mol
LogP5.36
Rot. Bonds1

About 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene

1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene (PubChem CID 170971912) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
PubChem CID170971912
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
SMILESCc1cccc(C(C)C)c1.Cc1ccccc1.[H][H]
InChIInChI=1S/C10H14.C7H8.H2/c1-8(2)10-6-4-5-9(3)7-10;1-7-5-3-2-4-6-7;/h4-8H,1-3H3;2-6H,1H3;1H
InChIKeySYYVGOMOFBGHEG-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
CID 166794561
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
1-[chloro-(3-methylphenyl)methyl]-2,4-di(propan-2-yl)benzene
CID 63431573
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
1-[fluoro(phenyl)methyl]-3-methylbenzene
CID 54364294
2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158801354

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene?
The IUPAC name of 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene (CID 170971912) is 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene.
What is the SMILES notation for 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene?
The canonical SMILES for 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene is Cc1cccc(C(C)C)c1.Cc1ccccc1.[H][H].
What is the InChIKey of 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene?
The InChIKey is SYYVGOMOFBGHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C7H8.H2/c1-8(2)10-6-4-5-9(3)7-10;1-7-5-3-2-4-6-7;/h4-8H,1-3H3;2-6H,1H3;1H.
What are the key properties of 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene?
1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene has a molecular weight of 228.38 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene is sourced from PubChem (CID 170971912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).