[2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate

C40H52O4 — CID 130411183

IUPAC[2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OC1c2ccccc2CCC1C1CCC(c2ccc3c(c2)CCC(C2CCCCC2)C3OC(=O)C(C)(C)C)C1
InChIInChI=1S/C40H52O4/c1-25(2)38(41)43-36-32-14-10-9-13-27(32)17-20-34(36)30-16-15-28(23-30)29-18-21-35-31(24-29)19-22-33(26-11-7-6-8-12-26)37(35)44-39(42)40(3,4)5/h9-10,13-14,18,21,24,26,28,30,33-34,36-37H,1,6-8,11-12,15-17,19-20,22-23H2,2-5H3
InChIKeyJEPAADCQKAYBSJ-UHFFFAOYSA-N
MW596.85 g/mol
LogP9.77
Rot. Bonds6

About [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate

[2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 130411183) has the molecular formula C40H52O4 and a molecular weight of 596.85 g/mol. Its IUPAC name is [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID130411183
Molecular FormulaC40H52O4
Molecular Weight596.85 g/mol
Exact Mass596.39
IUPAC Name[2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OC1c2ccccc2CCC1C1CCC(c2ccc3c(c2)CCC(C2CCCCC2)C3OC(=O)C(C)(C)C)C1
InChIInChI=1S/C40H52O4/c1-25(2)38(41)43-36-32-14-10-9-13-27(32)17-20-34(36)30-16-15-28(23-30)29-18-21-35-31(24-29)19-22-33(26-11-7-6-8-12-26)37(35)44-39(42)40(3,4)5/h9-10,13-14,18,21,24,26,28,30,33-34,36-37H,1,6-8,11-12,15-17,19-20,22-23H2,2-5H3
InChIKeyJEPAADCQKAYBSJ-UHFFFAOYSA-N
XLogP9.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 130411183) is [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate is C=C(C)C(=O)OC1c2ccccc2CCC1C1CCC(c2ccc3c(c2)CCC(C2CCCCC2)C3OC(=O)C(C)(C)C)C1.
What is the InChIKey of [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is JEPAADCQKAYBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O4/c1-25(2)38(41)43-36-32-14-10-9-13-27(32)17-20-34(36)30-16-15-28(23-30)29-18-21-35-31(24-29)19-22-33(26-11-7-6-8-12-26)37(35)44-39(42)40(3,4)5/h9-10,13-14,18,21,24,26,28,30,33-34,36-37H,1,6-8,11-12,15-17,19-20,22-23H2,2-5H3.
What are the key properties of [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 596.85 g/mol, XLogP of 9.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-6-[3-[1-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclopentyl]-1,2,3,4-tetrahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 130411183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).