tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate

C23H24O2 — CID 174377147

IUPACtert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C23H24O2/c1-23(2,3)25-22(24)21-10-6-9-17-19-12-11-15-7-4-5-8-16(15)18(19)13-14-20(17)21/h4-5,7-8,11-14,21H,6,9-10H2,1-3H3
InChIKeyFBMVXCSPCRLGBT-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.75
Rot. Bonds1

About tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate

tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate (PubChem CID 174377147) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
PubChem CID174377147
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Nametert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C23H24O2/c1-23(2,3)25-22(24)21-10-6-9-17-19-12-11-15-7-4-5-8-16(15)18(19)13-14-20(17)21/h4-5,7-8,11-14,21H,6,9-10H2,1-3H3
InChIKeyFBMVXCSPCRLGBT-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
The IUPAC name of tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate (CID 174377147) is tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate is CC(C)(C)OC(=O)C1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
The InChIKey is FBMVXCSPCRLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2/c1-23(2,3)25-22(24)21-10-6-9-17-19-12-11-15-7-4-5-8-16(15)18(19)13-14-20(17)21/h4-5,7-8,11-14,21H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate?
tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate is sourced from PubChem (CID 174377147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).