1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene

C29H46 — CID 145400173

IUPAC1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene
SMILESCC(C)(C)Cc1cccc(C(C)(C)C)c1.CCCc1cccc(CC(C)(C)C)c1
InChIInChI=1S/C15H24.C14H22/c1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;1-5-7-12-8-6-9-13(10-12)11-14(2,3)4/h7-10H,11H2,1-6H3;6,8-10H,5,7,11H2,1-4H3
InChIKeyURMAYWJCMSSEGP-UHFFFAOYSA-N
MW394.69 g/mol
LogP8.80
Rot. Bonds4

About 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene

1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene (PubChem CID 145400173) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene
PubChem CID145400173
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene
SMILESCC(C)(C)Cc1cccc(C(C)(C)C)c1.CCCc1cccc(CC(C)(C)C)c1
InChIInChI=1S/C15H24.C14H22/c1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;1-5-7-12-8-6-9-13(10-12)11-14(2,3)4/h7-10H,11H2,1-6H3;6,8-10H,5,7,11H2,1-4H3
InChIKeyURMAYWJCMSSEGP-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-bis(2,2-dimethylpropyl)-5-propylbenzene
CID 171405016
1-(2-methylsulfanylpropan-2-yl)-3-propylbenzene
CID 91471137
1-(3,5-dimethylphenyl)-1-(3-propylphenyl)ethanol
CID 116542790
3-(3-propylphenyl)pentan-3-ol
CID 116542305
1-methyl-4-[2-(3-propylphenyl)propan-2-yl]benzene
CID 123328001
4-[2-methyl-2-(3-propylphenyl)propyl]pyridine
CID 166741280
[3-(2,2-dimethylpropyl)phenyl]methanol
CID 23381572
1-(4-fluorophenyl)-2-(3-propylphenyl)propan-2-amine
CID 114833794
1,1,1,3,3,3-hexafluoro-2-(3-propylphenyl)propan-2-ol
CID 20728974
1-methoxy-2-(3-propylphenyl)propan-2-amine
CID 116542989
1-(4-fluorophenyl)-1-(3-propylphenyl)ethanol
CID 116542276
4,5,5,5-tetrafluoro-2-(3-propylphenyl)-4-(trifluoromethyl)pentan-2-ol
CID 156764819

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene?
The IUPAC name of 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene (CID 145400173) is 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene.
What is the SMILES notation for 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene?
The canonical SMILES for 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene is CC(C)(C)Cc1cccc(C(C)(C)C)c1.CCCc1cccc(CC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene?
The InChIKey is URMAYWJCMSSEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C14H22/c1-14(2,3)11-12-8-7-9-13(10-12)15(4,5)6;1-5-7-12-8-6-9-13(10-12)11-14(2,3)4/h7-10H,11H2,1-6H3;6,8-10H,5,7,11H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene?
1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene has a molecular weight of 394.69 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene is sourced from PubChem (CID 145400173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).