[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate

C30H42O7 — CID 162873279

IUPAC[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C(C)(C)C2C3C(=O)CC(C)C2C3(C)C1OC(=O)C(C)=CC
InChIInChI=1S/C30H42O7/c1-11-15(4)26(32)35-23-24(36-27(33)16(5)12-2)29(8,9)22-20-18(7)14-19(31)21(22)30(20,10)25(23)37-28(34)17(6)13-3/h11-13,18,20-25H,14H2,1-10H3
InChIKeySSENABWRZNKLRW-UHFFFAOYSA-N
MW514.66 g/mol
LogP5.14
Rot. Bonds6

About [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate

[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate (PubChem CID 162873279) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
PubChem CID162873279
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C(C)(C)C2C3C(=O)CC(C)C2C3(C)C1OC(=O)C(C)=CC
InChIInChI=1S/C30H42O7/c1-11-15(4)26(32)35-23-24(36-27(33)16(5)12-2)29(8,9)22-20-18(7)14-19(31)21(22)30(20,10)25(23)37-28(34)17(6)13-3/h11-13,18,20-25H,14H2,1-10H3
InChIKeySSENABWRZNKLRW-UHFFFAOYSA-N
XLogP5.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate?
The IUPAC name of [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate (CID 162873279) is [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate.
What is the SMILES notation for [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate?
The canonical SMILES for [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C(C)(C)C2C3C(=O)CC(C)C2C3(C)C1OC(=O)C(C)=CC.
What is the InChIKey of [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate?
The InChIKey is SSENABWRZNKLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7/c1-11-15(4)26(32)35-23-24(36-27(33)16(5)12-2)29(8,9)22-20-18(7)14-19(31)21(22)30(20,10)25(23)37-28(34)17(6)13-3/h11-13,18,20-25H,14H2,1-10H3.
What are the key properties of [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate?
[2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate has a molecular weight of 514.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6,6,9-tetramethyl-3,5-bis(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate is sourced from PubChem (CID 162873279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).