tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate

C39H54O4 — CID 66958195

IUPACtert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate
SMILESCC(C)(C)OC(=O)CC(C1CCCCC1)C1(C(CC(=O)OC(C)(C)C)C2CCCCC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H54O4/c1-37(2,3)42-35(40)25-33(27-17-9-7-10-18-27)39(31-23-15-13-21-29(31)30-22-14-16-24-32(30)39)34(28-19-11-8-12-20-28)26-36(41)43-38(4,5)6/h13-16,21-24,27-28,33-34H,7-12,17-20,25-26H2,1-6H3
InChIKeyPOCLWYCUKAOENI-UHFFFAOYSA-N
MW586.86 g/mol
LogP9.81
Rot. Bonds8

About tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate

tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate (PubChem CID 66958195) has the molecular formula C39H54O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate
PubChem CID66958195
Molecular FormulaC39H54O4
Molecular Weight586.86 g/mol
Exact Mass586.40
IUPAC Nametert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate
SMILESCC(C)(C)OC(=O)CC(C1CCCCC1)C1(C(CC(=O)OC(C)(C)C)C2CCCCC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H54O4/c1-37(2,3)42-35(40)25-33(27-17-9-7-10-18-27)39(31-23-15-13-21-29(31)30-22-14-16-24-32(30)39)34(28-19-11-8-12-20-28)26-36(41)43-38(4,5)6/h13-16,21-24,27-28,33-34H,7-12,17-20,25-26H2,1-6H3
InChIKeyPOCLWYCUKAOENI-UHFFFAOYSA-N
XLogP9.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate?
The IUPAC name of tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate (CID 66958195) is tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate?
The canonical SMILES for tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate is CC(C)(C)OC(=O)CC(C1CCCCC1)C1(C(CC(=O)OC(C)(C)C)C2CCCCC2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate?
The InChIKey is POCLWYCUKAOENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O4/c1-37(2,3)42-35(40)25-33(27-17-9-7-10-18-27)39(31-23-15-13-21-29(31)30-22-14-16-24-32(30)39)34(28-19-11-8-12-20-28)26-36(41)43-38(4,5)6/h13-16,21-24,27-28,33-34H,7-12,17-20,25-26H2,1-6H3.
What are the key properties of tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate?
tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate has a molecular weight of 586.86 g/mol, XLogP of 9.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate is sourced from PubChem (CID 66958195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).