(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

C22H41NO3 — CID 174745007

IUPAC(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OC(=O)CN)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C22H41NO3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-21(24)26-22(25)16-23/h15,17-19H,6-14,16,23H2,1-5H3/b20-15+/t18-,19-/m1/s1
InChIKeyGBNQFJMJQKZECP-PYDDKJGSSA-N
MW367.57 g/mol
LogP5.40
Rot. Bonds14

About (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate

(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate (PubChem CID 174745007) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate.

Molecular Properties

Compound Name(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
PubChem CID174745007
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
SMILESC/C(=C\C(=O)OC(=O)CN)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C22H41NO3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-21(24)26-22(25)16-23/h15,17-19H,6-14,16,23H2,1-5H3/b20-15+/t18-,19-/m1/s1
InChIKeyGBNQFJMJQKZECP-PYDDKJGSSA-N
XLogP5.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate with MolForge

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Related Compounds

germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
(E)-3,7,11,15-tetramethylhexadec-2-enoyl bromide
CID 175222711
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
CID 170924185
CID 170924185
sodium;hydride;phosphono (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate
CID 174886667
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[3-phosphonooxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enoyl]oxypropyl] (E)-3,7,11,15-tetramethylhexadec-2-enoate
CID 175415375
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
The IUPAC name of (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate (CID 174745007) is (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate.
What is the SMILES notation for (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
The canonical SMILES for (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate is C/C(=C\C(=O)OC(=O)CN)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
The InChIKey is GBNQFJMJQKZECP-PYDDKJGSSA-N. The full InChI is InChI=1S/C22H41NO3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-21(24)26-22(25)16-23/h15,17-19H,6-14,16,23H2,1-5H3/b20-15+/t18-,19-/m1/s1.
What are the key properties of (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate?
(2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate has a molecular weight of 367.57 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoate is sourced from PubChem (CID 174745007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).