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

C24H38O4 — CID 101023991

IUPAC[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(/CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C)COC(C)=O
InChIInChI=1S/C24H38O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,23H,7-8,11-13,15-17H2,1-6H3/b18-9+,22-14-/t23-/m1/s1
InChIKeyXQTRKAALUUGASH-OSQFROBYSA-N
MW390.56 g/mol
LogP5.93
Rot. Bonds10

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

[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate (PubChem CID 101023991) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
PubChem CID101023991
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(/CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C)COC(C)=O
InChIInChI=1S/C24H38O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,23H,7-8,11-13,15-17H2,1-6H3/b18-9+,22-14-/t23-/m1/s1
InChIKeyXQTRKAALUUGASH-OSQFROBYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
The IUPAC name of [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate (CID 101023991) is [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate.
What is the SMILES notation for [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
The canonical SMILES for [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate is CC(=O)OC/C=C(/CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C)COC(C)=O.
What is the InChIKey of [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
The InChIKey is XQTRKAALUUGASH-OSQFROBYSA-N. The full InChI is InChI=1S/C24H38O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,23H,7-8,11-13,15-17H2,1-6H3/b18-9+,22-14-/t23-/m1/s1.
What are the key properties of [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate?
[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate has a molecular weight of 390.56 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate is sourced from PubChem (CID 101023991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).