3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal

C24H34O — CID 88907460

IUPAC3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2CCC=O
InChIInChI=1S/C24H34O/c1-23(2,3)16-9-11-19-20-12-10-17(24(4,5)6)15-22(20)18(8-7-13-25)21(19)14-16/h9-15,18-22H,7-8H2,1-6H3
InChIKeyKWJVBUFJPFKGNC-UHFFFAOYSA-N
MW338.54 g/mol
LogP6.14
Rot. Bonds3

About 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal

3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal (PubChem CID 88907460) has the molecular formula C24H34O and a molecular weight of 338.54 g/mol. Its IUPAC name is 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal.

Molecular Properties

Compound Name3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal
PubChem CID88907460
Molecular FormulaC24H34O
Molecular Weight338.54 g/mol
Exact Mass338.26
IUPAC Name3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2CCC=O
InChIInChI=1S/C24H34O/c1-23(2,3)16-9-11-19-20-12-10-17(24(4,5)6)15-22(20)18(8-7-13-25)21(19)14-16/h9-15,18-22H,7-8H2,1-6H3
InChIKeyKWJVBUFJPFKGNC-UHFFFAOYSA-N
XLogP6.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal?
The IUPAC name of 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal (CID 88907460) is 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal.
What is the SMILES notation for 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal?
The canonical SMILES for 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal is CC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2CCC=O.
What is the InChIKey of 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal?
The InChIKey is KWJVBUFJPFKGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O/c1-23(2,3)16-9-11-19-20-12-10-17(24(4,5)6)15-22(20)18(8-7-13-25)21(19)14-16/h9-15,18-22H,7-8H2,1-6H3.
What are the key properties of 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal?
3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal has a molecular weight of 338.54 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)propanal is sourced from PubChem (CID 88907460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).