1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol

C17H31NO3S — CID 90941396

IUPAC1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
SMILESC=C(C)C=C(C=C(C)C(O)CCN)S(=O)(=O)CC(CC)CC
InChIInChI=1S/C17H31NO3S/c1-6-15(7-2)12-22(20,21)16(10-13(3)4)11-14(5)17(19)8-9-18/h10-11,15,17,19H,3,6-9,12,18H2,1-2,4-5H3
InChIKeyASAHFOBEBTXRNK-UHFFFAOYSA-N
MW329.51 g/mol
LogP2.95
Rot. Bonds10

About 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol

1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol (PubChem CID 90941396) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol.

Molecular Properties

Compound Name1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
PubChem CID90941396
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
SMILESC=C(C)C=C(C=C(C)C(O)CCN)S(=O)(=O)CC(CC)CC
InChIInChI=1S/C17H31NO3S/c1-6-15(7-2)12-22(20,21)16(10-13(3)4)11-14(5)17(19)8-9-18/h10-11,15,17,19H,3,6-9,12,18H2,1-2,4-5H3
InChIKeyASAHFOBEBTXRNK-UHFFFAOYSA-N
XLogP2.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol?
The IUPAC name of 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol (CID 90941396) is 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol.
What is the SMILES notation for 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol?
The canonical SMILES for 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol is C=C(C)C=C(C=C(C)C(O)CCN)S(=O)(=O)CC(CC)CC.
What is the InChIKey of 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol?
The InChIKey is ASAHFOBEBTXRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-6-15(7-2)12-22(20,21)16(10-13(3)4)11-14(5)17(19)8-9-18/h10-11,15,17,19H,3,6-9,12,18H2,1-2,4-5H3.
What are the key properties of 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol?
1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol has a molecular weight of 329.51 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol is sourced from PubChem (CID 90941396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).