(E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide

C21H41NO3 — CID 139589822

IUPAC(E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide
SMILESCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](CO)COC
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)21(24)22-20(17-23)18-25-3/h16,20,23H,4-15,17-18H2,1-3H3,(H,22,24)/b19-16+/t20-/m0/s1
InChIKeyHATWCTHYSHFBSB-UETJRYKRSA-N
MW355.56 g/mol
LogP4.76
Rot. Bonds17

About (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide

(E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide (PubChem CID 139589822) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide
PubChem CID139589822
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name(E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide
SMILESCCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](CO)COC
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)21(24)22-20(17-23)18-25-3/h16,20,23H,4-15,17-18H2,1-3H3,(H,22,24)/b19-16+/t20-/m0/s1
InChIKeyHATWCTHYSHFBSB-UETJRYKRSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide (CID 139589822) is (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide is CCCCCCCCCCCCC/C=C(\C)C(=O)N[C@@H](CO)COC.
What is the InChIKey of (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide?
The InChIKey is HATWCTHYSHFBSB-UETJRYKRSA-N. The full InChI is InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)21(24)22-20(17-23)18-25-3/h16,20,23H,4-15,17-18H2,1-3H3,(H,22,24)/b19-16+/t20-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide?
(E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide has a molecular weight of 355.56 g/mol, XLogP of 4.76, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-2-methylhexadec-2-enamide is sourced from PubChem (CID 139589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).