amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate

C13H19NO3 — CID 89037705

IUPACamino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate
SMILESC#CC[C@@H](O)/C=C/C=C/CCCCC(=O)ON
InChIInChI=1S/C13H19NO3/c1-2-9-12(15)10-7-5-3-4-6-8-11-13(16)17-14/h1,3,5,7,10,12,15H,4,6,8-9,11,14H2/b5-3+,10-7+/t12-/m1/s1
InChIKeyZVQGCTFMKDQUSB-UJKLYGFZSA-N
MW237.30 g/mol
LogP1.46
Rot. Bonds8

About amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate

amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate (PubChem CID 89037705) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate.

Molecular Properties

Compound Nameamino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate
PubChem CID89037705
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameamino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate
SMILESC#CC[C@@H](O)/C=C/C=C/CCCCC(=O)ON
InChIInChI=1S/C13H19NO3/c1-2-9-12(15)10-7-5-3-4-6-8-11-13(16)17-14/h1,3,5,7,10,12,15H,4,6,8-9,11,14H2/b5-3+,10-7+/t12-/m1/s1
InChIKeyZVQGCTFMKDQUSB-UJKLYGFZSA-N
XLogP1.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate with MolForge

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Related Compounds

amino (Z)-octadec-9-enoate
CID 87082504
methyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
amino 12-oxododecanoate
CID 57157171
(9Z,11E,13S)-13-hydroxytetradeca-9,11-dienoic acid
CID 12988295
2,3-dihydroxypropyl 11,13-dihydroxydocosa-7,9,14,16,19-pentaenoate
CID 123884402
2,3-bis(13-hydroxyoctadeca-9,11-dienoyloxy)propyl 13-hydroxyoctadeca-9,11-dienoate
CID 75293551
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate
CID 157004313
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003110
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003272
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
CID 157004521

Frequently Asked Questions

What is the IUPAC name of amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate?
The IUPAC name of amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate (CID 89037705) is amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate.
What is the SMILES notation for amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate?
The canonical SMILES for amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate is C#CC[C@@H](O)/C=C/C=C/CCCCC(=O)ON.
What is the InChIKey of amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate?
The InChIKey is ZVQGCTFMKDQUSB-UJKLYGFZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-9-12(15)10-7-5-3-4-6-8-11-13(16)17-14/h1,3,5,7,10,12,15H,4,6,8-9,11,14H2/b5-3+,10-7+/t12-/m1/s1.
What are the key properties of amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate?
amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate has a molecular weight of 237.30 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (6E,8E,10R)-10-hydroxytrideca-6,8-dien-12-ynoate is sourced from PubChem (CID 89037705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).