[(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate

C22H34O4 — CID 46210894

IUPAC[(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C/C=C(\C)CCCC(C)(C)[C@@H](OC(C)=O)/C=C\1C
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/b15-11+,16-8-,17-14-/t19-,20+/m1/s1
InChIKeyDJZAMDRFIUQAJH-AGGZLJBWSA-N
MW362.51 g/mol
LogP5.29
Rot. Bonds3

About [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate

[(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 46210894) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID46210894
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C/C=C(\C)CCCC(C)(C)[C@@H](OC(C)=O)/C=C\1C
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/b15-11+,16-8-,17-14-/t19-,20+/m1/s1
InChIKeyDJZAMDRFIUQAJH-AGGZLJBWSA-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 [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 46210894) is [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C/C=C(\C)CCCC(C)(C)[C@@H](OC(C)=O)/C=C\1C.
What is the InChIKey of [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is DJZAMDRFIUQAJH-AGGZLJBWSA-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/b15-11+,16-8-,17-14-/t19-,20+/m1/s1.
What are the key properties of [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate?
[(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-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 [(1R,2Z,4S,9E)-4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 46210894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).