5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene

C32H48O2 — CID 162260091

IUPAC5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene
SMILESCCCCOc1cc2c(cc1C)CCC2(C)C.CCCCOc1ccc2c(c1C)C(C)(C)CC2
InChIInChI=1S/2C16H24O/c1-5-6-11-17-14-8-7-13-9-10-16(3,4)15(13)12(14)2;1-5-6-9-17-15-11-14-13(10-12(15)2)7-8-16(14,3)4/h7-8H,5-6,9-11H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyZZCYTXXPIFIQNK-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.80
Rot. Bonds8

About 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene

5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene (PubChem CID 162260091) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene.

Molecular Properties

Compound Name5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene
PubChem CID162260091
Molecular FormulaC32H48O2
Molecular Weight464.73 g/mol
Exact Mass464.37
IUPAC Name5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene
SMILESCCCCOc1cc2c(cc1C)CCC2(C)C.CCCCOc1ccc2c(c1C)C(C)(C)CC2
InChIInChI=1S/2C16H24O/c1-5-6-11-17-14-8-7-13-9-10-16(3,4)15(13)12(14)2;1-5-6-9-17-15-11-14-13(10-12(15)2)7-8-16(14,3)4/h7-8H,5-6,9-11H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyZZCYTXXPIFIQNK-UHFFFAOYSA-N
XLogP8.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene?
The IUPAC name of 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene (CID 162260091) is 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene.
What is the SMILES notation for 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene?
The canonical SMILES for 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene is CCCCOc1cc2c(cc1C)CCC2(C)C.CCCCOc1ccc2c(c1C)C(C)(C)CC2.
What is the InChIKey of 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene?
The InChIKey is ZZCYTXXPIFIQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24O/c1-5-6-11-17-14-8-7-13-9-10-16(3,4)15(13)12(14)2;1-5-6-9-17-15-11-14-13(10-12(15)2)7-8-16(14,3)4/h7-8H,5-6,9-11H2,1-4H3;10-11H,5-9H2,1-4H3.
What are the key properties of 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene?
5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene has a molecular weight of 464.73 g/mol, XLogP of 8.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3,3,4-trimethyl-1,2-dihydroindene;5-butoxy-3,3,6-trimethyl-1,2-dihydroindene is sourced from PubChem (CID 162260091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).