[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate

C21H30O3 — CID 15818198

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H30O3/c1-16(8-6-9-17(2)13-15-24-20(22)23)11-12-19-18(3)10-7-14-21(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H,22,23)/b9-6+,12-11+,16-8+,17-13+
InChIKeySNNNNJSLHCXUOJ-OVSJKPMPSA-N
MW330.47 g/mol
LogP6.21
Rot. Bonds6

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate (PubChem CID 15818198) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate
PubChem CID15818198
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H30O3/c1-16(8-6-9-17(2)13-15-24-20(22)23)11-12-19-18(3)10-7-14-21(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H,22,23)/b9-6+,12-11+,16-8+,17-13+
InChIKeySNNNNJSLHCXUOJ-OVSJKPMPSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate (CID 15818198) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)O)C(C)(C)CCC1.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate?
The InChIKey is SNNNNJSLHCXUOJ-OVSJKPMPSA-N. The full InChI is InChI=1S/C21H30O3/c1-16(8-6-9-17(2)13-15-24-20(22)23)11-12-19-18(3)10-7-14-21(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H,22,23)/b9-6+,12-11+,16-8+,17-13+.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate has a molecular weight of 330.47 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hydrogen carbonate is sourced from PubChem (CID 15818198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).