1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane

C20H36 — CID 144751818

IUPAC1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane
SMILESCC.CCCc1c(CCC(C)(C)C)cccc1C(C)C
InChIInChI=1S/C18H30.C2H6/c1-7-9-17-15(12-13-18(4,5)6)10-8-11-16(17)14(2)3;1-2/h8,10-11,14H,7,9,12-13H2,1-6H3;1-2H3
InChIKeyCGPXQFFVHKMPIO-UHFFFAOYSA-N
MW276.51 g/mol
LogP6.77
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane

1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane (PubChem CID 144751818) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane
PubChem CID144751818
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Name1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane
SMILESCC.CCCc1c(CCC(C)(C)C)cccc1C(C)C
InChIInChI=1S/C18H30.C2H6/c1-7-9-17-15(12-13-18(4,5)6)10-8-11-16(17)14(2)3;1-2/h8,10-11,14H,7,9,12-13H2,1-6H3;1-2H3
InChIKeyCGPXQFFVHKMPIO-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane (CID 144751818) is 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane is CC.CCCc1c(CCC(C)(C)C)cccc1C(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane?
The InChIKey is CGPXQFFVHKMPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C2H6/c1-7-9-17-15(12-13-18(4,5)6)10-8-11-16(17)14(2)3;1-2/h8,10-11,14H,7,9,12-13H2,1-6H3;1-2H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane?
1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane has a molecular weight of 276.51 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-propan-2-yl-2-propylbenzene;ethane is sourced from PubChem (CID 144751818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).