[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate

C24H34O4 — CID 11825223

IUPAC[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)/C(C)=C/C=C/C(C)=C/C=C1/C(C)=CCCC1(C)C
InChIInChI=1S/C24H34O4/c1-17(13-14-22-18(2)12-9-15-24(22,6)7)10-8-11-19(3)23(28-21(5)26)16-27-20(4)25/h8,10-14,23H,9,15-16H2,1-7H3/b10-8+,17-13+,19-11+,22-14-/t23-/m0/s1
InChIKeyGSYWHOTZZHYJSA-LKNWFIBVSA-N
MW386.53 g/mol
LogP5.62
Rot. Bonds7

About [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate

[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate (PubChem CID 11825223) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate.

Molecular Properties

Compound Name[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate
PubChem CID11825223
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)/C(C)=C/C=C/C(C)=C/C=C1/C(C)=CCCC1(C)C
InChIInChI=1S/C24H34O4/c1-17(13-14-22-18(2)12-9-15-24(22,6)7)10-8-11-19(3)23(28-21(5)26)16-27-20(4)25/h8,10-14,23H,9,15-16H2,1-7H3/b10-8+,17-13+,19-11+,22-14-/t23-/m0/s1
InChIKeyGSYWHOTZZHYJSA-LKNWFIBVSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate?
The IUPAC name of [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate (CID 11825223) is [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate.
What is the SMILES notation for [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate?
The canonical SMILES for [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate is CC(=O)OC[C@H](OC(C)=O)/C(C)=C/C=C/C(C)=C/C=C1/C(C)=CCCC1(C)C.
What is the InChIKey of [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate?
The InChIKey is GSYWHOTZZHYJSA-LKNWFIBVSA-N. The full InChI is InChI=1S/C24H34O4/c1-17(13-14-22-18(2)12-9-15-24(22,6)7)10-8-11-19(3)23(28-21(5)26)16-27-20(4)25/h8,10-14,23H,9,15-16H2,1-7H3/b10-8+,17-13+,19-11+,22-14-/t23-/m0/s1.
What are the key properties of [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate?
[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate has a molecular weight of 386.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate is sourced from PubChem (CID 11825223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).