5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene

C26H36 — CID 139620883

IUPAC5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene
SMILESCCCCc1cccc(C2(C)CC(C)(C)c3cc(CCCC)ccc32)c1
InChIInChI=1S/C26H36/c1-6-8-11-20-13-10-14-22(17-20)26(5)19-25(3,4)24-18-21(12-9-7-2)15-16-23(24)26/h10,13-18H,6-9,11-12,19H2,1-5H3
InChIKeyCFIDHKAXNWCMJG-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.36
Rot. Bonds7

About 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene

5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene (PubChem CID 139620883) has the molecular formula C26H36 and a molecular weight of 348.57 g/mol. Its IUPAC name is 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene.

Molecular Properties

Compound Name5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene
PubChem CID139620883
Molecular FormulaC26H36
Molecular Weight348.57 g/mol
Exact Mass348.28
IUPAC Name5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene
SMILESCCCCc1cccc(C2(C)CC(C)(C)c3cc(CCCC)ccc32)c1
InChIInChI=1S/C26H36/c1-6-8-11-20-13-10-14-22(17-20)26(5)19-25(3,4)24-18-21(12-9-7-2)15-16-23(24)26/h10,13-18H,6-9,11-12,19H2,1-5H3
InChIKeyCFIDHKAXNWCMJG-UHFFFAOYSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene?
The IUPAC name of 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene (CID 139620883) is 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene.
What is the SMILES notation for 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene?
The canonical SMILES for 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene is CCCCc1cccc(C2(C)CC(C)(C)c3cc(CCCC)ccc32)c1.
What is the InChIKey of 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene?
The InChIKey is CFIDHKAXNWCMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36/c1-6-8-11-20-13-10-14-22(17-20)26(5)19-25(3,4)24-18-21(12-9-7-2)15-16-23(24)26/h10,13-18H,6-9,11-12,19H2,1-5H3.
What are the key properties of 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene?
5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene has a molecular weight of 348.57 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene is sourced from PubChem (CID 139620883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).