2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol

C25H37NO2 — CID 10475078

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol
SMILESCC(C)=CCC/C(C)=C/CCC1(C)CCc2c(O)cc(N3CCCC3)cc2O1
InChIInChI=1S/C25H37NO2/c1-19(2)9-7-10-20(3)11-8-13-25(4)14-12-22-23(27)17-21(18-24(22)28-25)26-15-5-6-16-26/h9,11,17-18,27H,5-8,10,12-16H2,1-4H3/b20-11+
InChIKeyYIRJQTZUVIFNDX-RGVLZGJSSA-N
MW383.58 g/mol
LogP6.55
Rot. Bonds7

About 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol (PubChem CID 10475078) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol
PubChem CID10475078
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol
SMILESCC(C)=CCC/C(C)=C/CCC1(C)CCc2c(O)cc(N3CCCC3)cc2O1
InChIInChI=1S/C25H37NO2/c1-19(2)9-7-10-20(3)11-8-13-25(4)14-12-22-23(27)17-21(18-24(22)28-25)26-15-5-6-16-26/h9,11,17-18,27H,5-8,10,12-16H2,1-4H3/b20-11+
InChIKeyYIRJQTZUVIFNDX-RGVLZGJSSA-N
XLogP6.55
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol (CID 10475078) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol is CC(C)=CCC/C(C)=C/CCC1(C)CCc2c(O)cc(N3CCCC3)cc2O1.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol?
The InChIKey is YIRJQTZUVIFNDX-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H37NO2/c1-19(2)9-7-10-20(3)11-8-13-25(4)14-12-22-23(27)17-21(18-24(22)28-25)26-15-5-6-16-26/h9,11,17-18,27H,5-8,10,12-16H2,1-4H3/b20-11+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol has a molecular weight of 383.58 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-7-pyrrolidin-1-yl-3,4-dihydrochromen-5-ol is sourced from PubChem (CID 10475078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).