3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate

C39H55O2- — CID 57346047

IUPAC3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate
SMILESCC1(C)C2CCC(C)(C34CC(CCC3(C)C3(C)CCC5CC3(c3ccccc3C=CC(=O)[O-])C5(C)C)C4(C)C)C1C2
InChIInChI=1S/C39H56O2/c1-32(2)26-16-19-35(7,30(32)22-26)39-24-28(34(39,5)6)18-21-37(39,9)36(8)20-17-27-23-38(36,33(27,3)4)29-13-11-10-12-25(29)14-15-31(40)41/h10-15,26-28,30H,16-24H2,1-9H3,(H,40,41)/p-1
InChIKeyJTYSPSWMNIGZPR-UHFFFAOYSA-M
MW555.87 g/mol
LogP8.83
Rot. Bonds5

About 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate

3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate (PubChem CID 57346047) has the molecular formula C39H55O2- and a molecular weight of 555.87 g/mol. Its IUPAC name is 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate
PubChem CID57346047
Molecular FormulaC39H55O2-
Molecular Weight555.87 g/mol
Exact Mass555.42
IUPAC Name3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate
SMILESCC1(C)C2CCC(C)(C34CC(CCC3(C)C3(C)CCC5CC3(c3ccccc3C=CC(=O)[O-])C5(C)C)C4(C)C)C1C2
InChIInChI=1S/C39H56O2/c1-32(2)26-16-19-35(7,30(32)22-26)39-24-28(34(39,5)6)18-21-37(39,9)36(8)20-17-27-23-38(36,33(27,3)4)29-13-11-10-12-25(29)14-15-31(40)41/h10-15,26-28,30H,16-24H2,1-9H3,(H,40,41)/p-1
InChIKeyJTYSPSWMNIGZPR-UHFFFAOYSA-M
XLogP8.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.87
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate?
The IUPAC name of 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate (CID 57346047) is 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate.
What is the SMILES notation for 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate?
The canonical SMILES for 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate is CC1(C)C2CCC(C)(C34CC(CCC3(C)C3(C)CCC5CC3(c3ccccc3C=CC(=O)[O-])C5(C)C)C4(C)C)C1C2.
What is the InChIKey of 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate?
The InChIKey is JTYSPSWMNIGZPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H56O2/c1-32(2)26-16-19-35(7,30(32)22-26)39-24-28(34(39,5)6)18-21-37(39,9)36(8)20-17-27-23-38(36,33(27,3)4)29-13-11-10-12-25(29)14-15-31(40)41/h10-15,26-28,30H,16-24H2,1-9H3,(H,40,41)/p-1.
What are the key properties of 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate?
3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate has a molecular weight of 555.87 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6,6-trimethyl-2-[2,6,6-trimethyl-1-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-2-bicyclo[3.1.1]heptanyl]-1-bicyclo[3.1.1]heptanyl]phenyl]prop-2-enoate is sourced from PubChem (CID 57346047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).