8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene

C30H49BrO — CID 122372562

IUPAC8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
SMILESCCCCCCOc1c2c(c(Br)c3c1C(C)(C)CC3(CC)CC)C(CC)(CC)CC2(C)C
InChIInChI=1S/C30H49BrO/c1-10-15-16-17-18-32-26-23-21(29(11-2,12-3)19-27(23,6)7)25(31)22-24(26)28(8,9)20-30(22,13-4)14-5/h10-20H2,1-9H3
InChIKeyDEWXTPWYJLWBPI-UHFFFAOYSA-N
MW505.63 g/mol
LogP9.89
Rot. Bonds10

About 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene

8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene (PubChem CID 122372562) has the molecular formula C30H49BrO and a molecular weight of 505.63 g/mol. Its IUPAC name is 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene.

Molecular Properties

Compound Name8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
PubChem CID122372562
Molecular FormulaC30H49BrO
Molecular Weight505.63 g/mol
Exact Mass504.30
IUPAC Name8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
SMILESCCCCCCOc1c2c(c(Br)c3c1C(C)(C)CC3(CC)CC)C(CC)(CC)CC2(C)C
InChIInChI=1S/C30H49BrO/c1-10-15-16-17-18-32-26-23-21(29(11-2,12-3)19-27(23,6)7)25(31)22-24(26)28(8,9)20-30(22,13-4)14-5/h10-20H2,1-9H3
InChIKeyDEWXTPWYJLWBPI-UHFFFAOYSA-N
XLogP9.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene?
The IUPAC name of 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene (CID 122372562) is 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene.
What is the SMILES notation for 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene?
The canonical SMILES for 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene is CCCCCCOc1c2c(c(Br)c3c1C(C)(C)CC3(CC)CC)C(CC)(CC)CC2(C)C.
What is the InChIKey of 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene?
The InChIKey is DEWXTPWYJLWBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49BrO/c1-10-15-16-17-18-32-26-23-21(29(11-2,12-3)19-27(23,6)7)25(31)22-24(26)28(8,9)20-30(22,13-4)14-5/h10-20H2,1-9H3.
What are the key properties of 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene?
8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene has a molecular weight of 505.63 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,1,7,7-tetraethyl-4-hexoxy-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene is sourced from PubChem (CID 122372562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).