tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate

C23H24O2 — CID 175318145

IUPACtert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=Cc2ccc3c(c2CC1)CCc1ccccc1-3
InChIInChI=1S/C23H24O2/c1-23(2,3)25-22(24)17-10-11-19-16(14-17)9-13-20-18-7-5-4-6-15(18)8-12-21(19)20/h4-7,9,13-14H,8,10-12H2,1-3H3
InChIKeyRINZMRIMHXZXJU-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.12
Rot. Bonds1

About tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate

tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate (PubChem CID 175318145) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
PubChem CID175318145
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Nametert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=Cc2ccc3c(c2CC1)CCc1ccccc1-3
InChIInChI=1S/C23H24O2/c1-23(2,3)25-22(24)17-10-11-19-16(14-17)9-13-20-18-7-5-4-6-15(18)8-12-21(19)20/h4-7,9,13-14H,8,10-12H2,1-3H3
InChIKeyRINZMRIMHXZXJU-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate?
The IUPAC name of tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate (CID 175318145) is tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate?
The canonical SMILES for tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate is CC(C)(C)OC(=O)C1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.
What is the InChIKey of tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate?
The InChIKey is RINZMRIMHXZXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2/c1-23(2,3)25-22(24)17-10-11-19-16(14-17)9-13-20-18-7-5-4-6-15(18)8-12-21(19)20/h4-7,9,13-14H,8,10-12H2,1-3H3.
What are the key properties of tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate?
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate is sourced from PubChem (CID 175318145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).