(2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one

C23H29BrO3 — CID 76853394

IUPAC(2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one
SMILESC=C1C(=O)/C=C/C(C)(C)C/C=C(\C)CCC1c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C23H29BrO3/c1-15-7-8-17(16(2)20(25)10-12-23(3,4)11-9-15)18-13-19(24)22(27-6)14-21(18)26-5/h9-10,12-14,17H,2,7-8,11H2,1,3-6H3/b12-10+,15-9+
InChIKeyHUBQOZNUBIEZBJ-WHMVALBYSA-N
MW433.39 g/mol
LogP6.39
Rot. Bonds3

About (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one

(2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one (PubChem CID 76853394) has the molecular formula C23H29BrO3 and a molecular weight of 433.39 g/mol. Its IUPAC name is (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one.

Molecular Properties

Compound Name(2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one
PubChem CID76853394
Molecular FormulaC23H29BrO3
Molecular Weight433.39 g/mol
Exact Mass432.13
IUPAC Name(2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one
SMILESC=C1C(=O)/C=C/C(C)(C)C/C=C(\C)CCC1c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C23H29BrO3/c1-15-7-8-17(16(2)20(25)10-12-23(3,4)11-9-15)18-13-19(24)22(27-6)14-21(18)26-5/h9-10,12-14,17H,2,7-8,11H2,1,3-6H3/b12-10+,15-9+
InChIKeyHUBQOZNUBIEZBJ-WHMVALBYSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one?
The IUPAC name of (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one (CID 76853394) is (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one.
What is the SMILES notation for (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one?
The canonical SMILES for (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one is C=C1C(=O)/C=C/C(C)(C)C/C=C(\C)CCC1c1cc(Br)c(OC)cc1OC.
What is the InChIKey of (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one?
The InChIKey is HUBQOZNUBIEZBJ-WHMVALBYSA-N. The full InChI is InChI=1S/C23H29BrO3/c1-15-7-8-17(16(2)20(25)10-12-23(3,4)11-9-15)18-13-19(24)22(27-6)14-21(18)26-5/h9-10,12-14,17H,2,7-8,11H2,1,3-6H3/b12-10+,15-9+.
What are the key properties of (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one?
(2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one has a molecular weight of 433.39 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-10-(5-bromo-2,4-dimethoxyphenyl)-4,4,7-trimethyl-11-methylidenecycloundeca-2,6-dien-1-one is sourced from PubChem (CID 76853394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).