N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide

C15H29NO7 — CID 18649783

IUPACN-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide
SMILESC=CC(=O)N(CCCCCC)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H29NO7/c1-3-5-6-7-8-16(11(19)4-2)15(23)14(22)13(21)12(20)10(18)9-17/h4,10,12-15,17-18,20-23H,2-3,5-9H2,1H3/t10-,12-,13+,14-,15?/m1/s1
InChIKeyLWYAKFNBCURSGN-GSZWNOCJSA-N
MW335.40 g/mol
LogP-1.66
Rot. Bonds12

About N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide

N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide (PubChem CID 18649783) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide
PubChem CID18649783
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC NameN-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide
SMILESC=CC(=O)N(CCCCCC)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H29NO7/c1-3-5-6-7-8-16(11(19)4-2)15(23)14(22)13(21)12(20)10(18)9-17/h4,10,12-15,17-18,20-23H,2-3,5-9H2,1H3/t10-,12-,13+,14-,15?/m1/s1
InChIKeyLWYAKFNBCURSGN-GSZWNOCJSA-N
XLogP-1.66
TPSA141.69 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide?
The IUPAC name of N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide (CID 18649783) is N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide.
What is the SMILES notation for N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide?
The canonical SMILES for N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide is C=CC(=O)N(CCCCCC)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide?
The InChIKey is LWYAKFNBCURSGN-GSZWNOCJSA-N. The full InChI is InChI=1S/C15H29NO7/c1-3-5-6-7-8-16(11(19)4-2)15(23)14(22)13(21)12(20)10(18)9-17/h4,10,12-15,17-18,20-23H,2-3,5-9H2,1H3/t10-,12-,13+,14-,15?/m1/s1.
What are the key properties of N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide?
N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide has a molecular weight of 335.40 g/mol, XLogP of -1.66, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-N-hexylprop-2-enamide is sourced from PubChem (CID 18649783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).