(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate

C22H34O4 — CID 75149609

IUPAC(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC=C(C)CCCC(C)(C)C(OC(C)=O)C=C1C
InChIInChI=1S/C22H34O4/c1-8-16(3)21(24)26-19-12-11-15(2)10-9-13-22(6,7)20(14-17(19)4)25-18(5)23/h8,11,14,19-20H,9-10,12-13H2,1-7H3
InChIKeyDJZAMDRFIUQAJH-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.29
Rot. Bonds3

About (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate

(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate (PubChem CID 75149609) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate
PubChem CID75149609
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC=C(C)CCCC(C)(C)C(OC(C)=O)C=C1C
InChIInChI=1S/C22H34O4/c1-8-16(3)21(24)26-19-12-11-15(2)10-9-13-22(6,7)20(14-17(19)4)25-18(5)23/h8,11,14,19-20H,9-10,12-13H2,1-7H3
InChIKeyDJZAMDRFIUQAJH-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate?
The IUPAC name of (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate (CID 75149609) is (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate?
The canonical SMILES for (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC=C(C)CCCC(C)(C)C(OC(C)=O)C=C1C.
What is the InChIKey of (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate?
The InChIKey is DJZAMDRFIUQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-8-16(3)21(24)26-19-12-11-15(2)10-9-13-22(6,7)20(14-17(19)4)25-18(5)23/h8,11,14,19-20H,9-10,12-13H2,1-7H3.
What are the key properties of (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate?
(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate has a molecular weight of 362.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 75149609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).