[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate

C22H34O3 — CID 10760029

IUPAC[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(/C=O)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C22H34O3/c1-17(8-6-10-20(16-23)13-15-25-19(3)24)11-12-21-18(2)9-7-14-22(21,4)5/h8-9,13,16,21H,6-7,10-12,14-15H2,1-5H3/b17-8+,20-13+/t21-/m1/s1
InChIKeyBBJXCCLPNQVQPA-PZGBOPBDSA-N
MW346.51 g/mol
LogP5.56
Rot. Bonds9

About [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate

[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate (PubChem CID 10760029) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
PubChem CID10760029
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(/C=O)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C22H34O3/c1-17(8-6-10-20(16-23)13-15-25-19(3)24)11-12-21-18(2)9-7-14-22(21,4)5/h8-9,13,16,21H,6-7,10-12,14-15H2,1-5H3/b17-8+,20-13+/t21-/m1/s1
InChIKeyBBJXCCLPNQVQPA-PZGBOPBDSA-N
XLogP5.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate (CID 10760029) is [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate is CC(=O)OC/C=C(/C=O)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C.
What is the InChIKey of [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
The InChIKey is BBJXCCLPNQVQPA-PZGBOPBDSA-N. The full InChI is InChI=1S/C22H34O3/c1-17(8-6-10-20(16-23)13-15-25-19(3)24)11-12-21-18(2)9-7-14-22(21,4)5/h8-9,13,16,21H,6-7,10-12,14-15H2,1-5H3/b17-8+,20-13+/t21-/m1/s1.
What are the key properties of [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
[(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate is sourced from PubChem (CID 10760029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).