ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane

C15H31NO3 — CID 145214331

IUPACethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane
SMILESC.C=C(O)/C=C(\C=C(/C)O)C(O)CNC(C)C.CC
InChIInChI=1S/C12H21NO3.C2H6.CH4/c1-8(2)13-7-12(16)11(5-9(3)14)6-10(4)15;1-2;/h5-6,8,12-16H,3,7H2,1-2,4H3;1-2H3;1H4/b10-6+,11-5+;;
InChIKeyFVGYDQVPOUCFKT-PJPNVXIVSA-N
MW273.42 g/mol
LogP3.47
Rot. Bonds6

About ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane

ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane (PubChem CID 145214331) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane.

Molecular Properties

Compound Nameethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane
PubChem CID145214331
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nameethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane
SMILESC.C=C(O)/C=C(\C=C(/C)O)C(O)CNC(C)C.CC
InChIInChI=1S/C12H21NO3.C2H6.CH4/c1-8(2)13-7-12(16)11(5-9(3)14)6-10(4)15;1-2;/h5-6,8,12-16H,3,7H2,1-2,4H3;1-2H3;1H4/b10-6+,11-5+;;
InChIKeyFVGYDQVPOUCFKT-PJPNVXIVSA-N
XLogP3.47
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane?
The IUPAC name of ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane (CID 145214331) is ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane.
What is the SMILES notation for ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane?
The canonical SMILES for ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane is C.C=C(O)/C=C(\C=C(/C)O)C(O)CNC(C)C.CC.
What is the InChIKey of ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane?
The InChIKey is FVGYDQVPOUCFKT-PJPNVXIVSA-N. The full InChI is InChI=1S/C12H21NO3.C2H6.CH4/c1-8(2)13-7-12(16)11(5-9(3)14)6-10(4)15;1-2;/h5-6,8,12-16H,3,7H2,1-2,4H3;1-2H3;1H4/b10-6+,11-5+;;.
What are the key properties of ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane?
ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane has a molecular weight of 273.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]hepta-1,3,5-triene-2,6-diol;methane is sourced from PubChem (CID 145214331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).