tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate

C39H54O4 — CID 66958199

IUPACtert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate
SMILESCC(C1CCCCC1C(=O)OC(C)(C)C)C1(C(C)C2CCCCC2C(=O)OC(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H54O4/c1-25(27-17-9-11-21-31(27)35(40)42-37(3,4)5)39(33-23-15-13-19-29(33)30-20-14-16-24-34(30)39)26(2)28-18-10-12-22-32(28)36(41)43-38(6,7)8/h13-16,19-20,23-28,31-32H,9-12,17-18,21-22H2,1-8H3
InChIKeyLQOMVEJWDBXWEF-UHFFFAOYSA-N
MW586.86 g/mol
LogP9.52
Rot. Bonds6

About tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate

tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate (PubChem CID 66958199) has the molecular formula C39H54O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate
PubChem CID66958199
Molecular FormulaC39H54O4
Molecular Weight586.86 g/mol
Exact Mass586.40
IUPAC Nametert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate
SMILESCC(C1CCCCC1C(=O)OC(C)(C)C)C1(C(C)C2CCCCC2C(=O)OC(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H54O4/c1-25(27-17-9-11-21-31(27)35(40)42-37(3,4)5)39(33-23-15-13-19-29(33)30-20-14-16-24-34(30)39)26(2)28-18-10-12-22-32(28)36(41)43-38(6,7)8/h13-16,19-20,23-28,31-32H,9-12,17-18,21-22H2,1-8H3
InChIKeyLQOMVEJWDBXWEF-UHFFFAOYSA-N
XLogP9.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate (CID 66958199) is tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate is CC(C1CCCCC1C(=O)OC(C)(C)C)C1(C(C)C2CCCCC2C(=O)OC(C)(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate?
The InChIKey is LQOMVEJWDBXWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O4/c1-25(27-17-9-11-21-31(27)35(40)42-37(3,4)5)39(33-23-15-13-19-29(33)30-20-14-16-24-34(30)39)26(2)28-18-10-12-22-32(28)36(41)43-38(6,7)8/h13-16,19-20,23-28,31-32H,9-12,17-18,21-22H2,1-8H3.
What are the key properties of tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate?
tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 586.86 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66958199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).