N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide

C19H33NO6 — CID 157496737

IUPACN-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)CCC(O)COCCCCOCC(O)CNC(=O)C(=C)C
InChIInChI=1S/C19H33NO6/c1-14(2)18(23)8-7-16(21)12-25-9-5-6-10-26-13-17(22)11-20-19(24)15(3)4/h16-17,21-22H,1,3,5-13H2,2,4H3,(H,20,24)
InChIKeyLTNZCDSBZVYDNI-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.14
Rot. Bonds16

About N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide

N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide (PubChem CID 157496737) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
PubChem CID157496737
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC NameN-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)CCC(O)COCCCCOCC(O)CNC(=O)C(=C)C
InChIInChI=1S/C19H33NO6/c1-14(2)18(23)8-7-16(21)12-25-9-5-6-10-26-13-17(22)11-20-19(24)15(3)4/h16-17,21-22H,1,3,5-13H2,2,4H3,(H,20,24)
InChIKeyLTNZCDSBZVYDNI-UHFFFAOYSA-N
XLogP1.14
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide
CID 58402342
N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)propoxy]propyl]prop-2-enamide
CID 58402356
N-[2-hydroxy-3-[4-(2-hydroxy-5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
CID 58402357
N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide
CID 58402366
N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide
CID 58402367
N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide
CID 58402368
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide
CID 58444874
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide
CID 58444913
N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]propoxy]propyl]prop-2-enamide
CID 88901611
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
CID 121316169
N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide;N-[2-[2-(methoxymethyl)-3-[2-(prop-2-enoylamino)ethoxy]-2-[2-(prop-2-enoylamino)ethoxymethyl]propoxy]ethyl]prop-2-enamide
CID 158596025
N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
CID 159312600

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide (CID 157496737) is N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)CCC(O)COCCCCOCC(O)CNC(=O)C(=C)C.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
The InChIKey is LTNZCDSBZVYDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO6/c1-14(2)18(23)8-7-16(21)12-25-9-5-6-10-26-13-17(22)11-20-19(24)15(3)4/h16-17,21-22H,1,3,5-13H2,2,4H3,(H,20,24).
What are the key properties of N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide has a molecular weight of 371.47 g/mol, XLogP of 1.14, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 157496737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).