[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate

C24H32O5 — CID 57340572

IUPAC[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate
SMILESCC(=O)O[C@@H]1/C=C(\C)C(OC(=O)c2ccc(O)cc2)C/C=C(\C)CCCC1(C)C
InChIInChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(28-18(3)25)15-17(2)21(13-8-16)29-23(27)19-9-11-20(26)12-10-19/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1
InChIKeyYUURXLYREVDXOP-JCDVWMPLSA-N
MW400.52 g/mol
LogP5.34
Rot. Bonds3

About [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate

[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate (PubChem CID 57340572) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate
PubChem CID57340572
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate
SMILESCC(=O)O[C@@H]1/C=C(\C)C(OC(=O)c2ccc(O)cc2)C/C=C(\C)CCCC1(C)C
InChIInChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(28-18(3)25)15-17(2)21(13-8-16)29-23(27)19-9-11-20(26)12-10-19/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1
InChIKeyYUURXLYREVDXOP-JCDVWMPLSA-N
XLogP5.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate?
The IUPAC name of [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate (CID 57340572) is [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate is CC(=O)O[C@@H]1/C=C(\C)C(OC(=O)c2ccc(O)cc2)C/C=C(\C)CCCC1(C)C.
What is the InChIKey of [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate?
The InChIKey is YUURXLYREVDXOP-JCDVWMPLSA-N. The full InChI is InChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(28-18(3)25)15-17(2)21(13-8-16)29-23(27)19-9-11-20(26)12-10-19/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1.
What are the key properties of [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate?
[(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate has a molecular weight of 400.52 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate is sourced from PubChem (CID 57340572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).