2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde

C20H28O — CID 19077120

IUPAC2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCCC3CC=O
InChIInChI=1S/C20H28O/c1-19(2)9-10-20(3,4)18-13-16-14(8-11-21)6-5-7-15(16)12-17(18)19/h11-14H,5-10H2,1-4H3
InChIKeyVSTYHQAJFUJRDG-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.04
Rot. Bonds2

About 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde

2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde (PubChem CID 19077120) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde
PubChem CID19077120
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCCC3CC=O
InChIInChI=1S/C20H28O/c1-19(2)9-10-20(3,4)18-13-16-14(8-11-21)6-5-7-15(16)12-17(18)19/h11-14H,5-10H2,1-4H3
InChIKeyVSTYHQAJFUJRDG-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.04
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 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde?
The IUPAC name of 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde (CID 19077120) is 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde.
What is the SMILES notation for 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde?
The canonical SMILES for 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde is CC1(C)CCC(C)(C)c2cc3c(cc21)CCCC3CC=O.
What is the InChIKey of 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde?
The InChIKey is VSTYHQAJFUJRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-19(2)9-10-20(3,4)18-13-16-14(8-11-21)6-5-7-15(16)12-17(18)19/h11-14H,5-10H2,1-4H3.
What are the key properties of 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde?
2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde has a molecular weight of 284.44 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,8,8-tetramethyl-1,2,3,4,6,7-hexahydroanthracen-1-yl)acetaldehyde is sourced from PubChem (CID 19077120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).