2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran

C29H42O2 — CID 23338789

IUPAC2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran
SMILESCCOC1C=CC(C)C(/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C29H42O2/c1-8-30-28-20-18-25(5)27(31-28)16-10-14-22(2)12-9-13-23(3)17-19-26-24(4)15-11-21-29(26,6)7/h9-10,12-14,16-20,25,27-28H,8,11,15,21H2,1-7H3/b12-9+,16-10+,19-17+,22-14+,23-13+
InChIKeyJSIRHOZPJCIVRH-QLDKFUCNSA-N
MW422.65 g/mol
LogP8.03
Rot. Bonds8

About 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran

2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran (PubChem CID 23338789) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran
PubChem CID23338789
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran
SMILESCCOC1C=CC(C)C(/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C29H42O2/c1-8-30-28-20-18-25(5)27(31-28)16-10-14-22(2)12-9-13-23(3)17-19-26-24(4)15-11-21-29(26,6)7/h9-10,12-14,16-20,25,27-28H,8,11,15,21H2,1-7H3/b12-9+,16-10+,19-17+,22-14+,23-13+
InChIKeyJSIRHOZPJCIVRH-QLDKFUCNSA-N
XLogP8.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran (CID 23338789) is 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran is CCOC1C=CC(C)C(/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)O1.
What is the InChIKey of 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran?
The InChIKey is JSIRHOZPJCIVRH-QLDKFUCNSA-N. The full InChI is InChI=1S/C29H42O2/c1-8-30-28-20-18-25(5)27(31-28)16-10-14-22(2)12-9-13-23(3)17-19-26-24(4)15-11-21-29(26,6)7/h9-10,12-14,16-20,25,27-28H,8,11,15,21H2,1-7H3/b12-9+,16-10+,19-17+,22-14+,23-13+.
What are the key properties of 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran?
2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran has a molecular weight of 422.65 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 23338789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).