ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid

C16H29NO3 — CID 143971224

IUPACethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
SMILESC/C=C\C=C/C=C/C(C(=O)O)N(C)CCC(C)O.CC
InChIInChI=1S/C14H23NO3.C2H6/c1-4-5-6-7-8-9-13(14(17)18)15(3)11-10-12(2)16;1-2/h4-9,12-13,16H,10-11H2,1-3H3,(H,17,18);1-2H3/b5-4-,7-6-,9-8+;
InChIKeyJLARXYDICBXCRG-GLCIZECGSA-N
MW283.41 g/mol
LogP2.86
Rot. Bonds8

About ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid

ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid (PubChem CID 143971224) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid.

Molecular Properties

Compound Nameethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
PubChem CID143971224
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
SMILESC/C=C\C=C/C=C/C(C(=O)O)N(C)CCC(C)O.CC
InChIInChI=1S/C14H23NO3.C2H6/c1-4-5-6-7-8-9-13(14(17)18)15(3)11-10-12(2)16;1-2/h4-9,12-13,16H,10-11H2,1-3H3,(H,17,18);1-2H3/b5-4-,7-6-,9-8+;
InChIKeyJLARXYDICBXCRG-GLCIZECGSA-N
XLogP2.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid?
The IUPAC name of ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid (CID 143971224) is ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid.
What is the SMILES notation for ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid?
The canonical SMILES for ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid is C/C=C\C=C/C=C/C(C(=O)O)N(C)CCC(C)O.CC.
What is the InChIKey of ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid?
The InChIKey is JLARXYDICBXCRG-GLCIZECGSA-N. The full InChI is InChI=1S/C14H23NO3.C2H6/c1-4-5-6-7-8-9-13(14(17)18)15(3)11-10-12(2)16;1-2/h4-9,12-13,16H,10-11H2,1-3H3,(H,17,18);1-2H3/b5-4-,7-6-,9-8+;.
What are the key properties of ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid?
ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid has a molecular weight of 283.41 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid is sourced from PubChem (CID 143971224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).