(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate

C25H34O6 — CID 75149695

IUPAC(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC=C(C)CCCC(C)(C)C(OC(C)=O)C=C2C)ccc1O
InChIInChI=1S/C25H34O6/c1-16-8-7-13-25(4,5)23(30-18(3)26)14-17(2)21(12-9-16)31-24(28)19-10-11-20(27)22(15-19)29-6/h9-11,14-15,21,23,27H,7-8,12-13H2,1-6H3
InChIKeyAXDKQXWBOZSURR-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.35
Rot. Bonds4

About (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate

(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate (PubChem CID 75149695) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate
PubChem CID75149695
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC=C(C)CCCC(C)(C)C(OC(C)=O)C=C2C)ccc1O
InChIInChI=1S/C25H34O6/c1-16-8-7-13-25(4,5)23(30-18(3)26)14-17(2)21(12-9-16)31-24(28)19-10-11-20(27)22(15-19)29-6/h9-11,14-15,21,23,27H,7-8,12-13H2,1-6H3
InChIKeyAXDKQXWBOZSURR-UHFFFAOYSA-N
XLogP5.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate?
The IUPAC name of (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate (CID 75149695) is (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2CC=C(C)CCCC(C)(C)C(OC(C)=O)C=C2C)ccc1O.
What is the InChIKey of (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate?
The InChIKey is AXDKQXWBOZSURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-16-8-7-13-25(4,5)23(30-18(3)26)14-17(2)21(12-9-16)31-24(28)19-10-11-20(27)22(15-19)29-6/h9-11,14-15,21,23,27H,7-8,12-13H2,1-6H3.
What are the key properties of (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate?
(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate has a molecular weight of 430.54 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 75149695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).