2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde

C22H26O3 — CID 174340804

IUPAC2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde
SMILESCC(C)(C)C1CCC(c2c(O)cc3ccccc3c2C(=O)C=O)CC1
InChIInChI=1S/C22H26O3/c1-22(2,3)16-10-8-14(9-11-16)20-18(24)12-15-6-4-5-7-17(15)21(20)19(25)13-23/h4-7,12-14,16,24H,8-11H2,1-3H3
InChIKeyIFSGBGLYMBBLNV-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.25
Rot. Bonds3

About 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde

2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde (PubChem CID 174340804) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde
PubChem CID174340804
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde
SMILESCC(C)(C)C1CCC(c2c(O)cc3ccccc3c2C(=O)C=O)CC1
InChIInChI=1S/C22H26O3/c1-22(2,3)16-10-8-14(9-11-16)20-18(24)12-15-6-4-5-7-17(15)21(20)19(25)13-23/h4-7,12-14,16,24H,8-11H2,1-3H3
InChIKeyIFSGBGLYMBBLNV-UHFFFAOYSA-N
XLogP5.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde (CID 174340804) is 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde is CC(C)(C)C1CCC(c2c(O)cc3ccccc3c2C(=O)C=O)CC1.
What is the InChIKey of 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde?
The InChIKey is IFSGBGLYMBBLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-22(2,3)16-10-8-14(9-11-16)20-18(24)12-15-6-4-5-7-17(15)21(20)19(25)13-23/h4-7,12-14,16,24H,8-11H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde?
2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde has a molecular weight of 338.45 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylcyclohexyl)-3-hydroxynaphthalen-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174340804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).