ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate

C17H23NO4 — CID 163571161

IUPACethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
SMILESC#CC[C@@H](O)/C=C/C=C/C#C[C@H](O)CCCC(=O)ONCC
InChIInChI=1S/C17H23NO4/c1-3-10-15(19)11-7-5-6-8-12-16(20)13-9-14-17(21)22-18-4-2/h1,5-7,11,15-16,18-20H,4,9-10,13-14H2,2H3/b6-5+,11-7+/t15-,16+/m1/s1
InChIKeyFZLPUUQBIMOEPI-INJWLMGFSA-N
MW305.37 g/mol
LogP1.09
Rot. Bonds9

About ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate

ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate (PubChem CID 163571161) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

Compound Nameethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
PubChem CID163571161
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
SMILESC#CC[C@@H](O)/C=C/C=C/C#C[C@H](O)CCCC(=O)ONCC
InChIInChI=1S/C17H23NO4/c1-3-10-15(19)11-7-5-6-8-12-16(20)13-9-14-17(21)22-18-4-2/h1,5-7,11,15-16,18-20H,4,9-10,13-14H2,2H3/b6-5+,11-7+/t15-,16+/m1/s1
InChIKeyFZLPUUQBIMOEPI-INJWLMGFSA-N
XLogP1.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,9E,11E,13R)-6,13-dihydroxyhexadeca-9,11-dien-7,15-diyn-2-one;rhenium;rutherfordium
CID 59003870
sodium;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;(5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoic acid;propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
CID 161439169
ethyl (5S,8E,10E,12R)-5,12-dihydroxytetradeca-8,10-dien-6-ynoate
CID 58373595
ethyl (5S,8E,10E,12R)-5,12-dihydroxy-15-phenylpentadeca-8,10-dien-6,14-diynoate
CID 45275695
ethane;(5S,8E,10E,12R,16E,18R)-5,12,18-trihydroxyicosa-8,10,16-trien-6,14-diynoic acid
CID 91433711
ethyl (5S,8E,10E,12R)-5-hydroxy-12-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
CID 58461641
ethyl 13-(4-fluorophenyl)-5,12-dihydroxytrideca-8,10-dien-6-ynoate
CID 75108497
2-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilylpent-4-ynal;ethoxyethane;[(E,6R)-10-methoxy-6-methyl-10-oxodec-2-en-4-ynoxy]-oxophosphanium;methyl (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate;methyl (5R,8E,10E,12R)-5,12-dimethyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
CID 123916661
(5S,8E,10E)-5-hydroxypentadeca-8,10-dien-6,14-diynoic acid
CID 45275265
methyl (14Z,17Z,20R,21E,23E,27S,29Z)-20,27-dihydroxydotriaconta-14,17,21,23,29-pentaen-25-ynoate
CID 150190278
ethylamino decanoate
CID 151278124
(6S,9E,11E,13R)-14-cyclopropyl-6,13-dihydroxytetradeca-9,11-dien-7-yn-3-one
CID 118155480

Frequently Asked Questions

What is the IUPAC name of ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The IUPAC name of ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate (CID 163571161) is ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate.
What is the SMILES notation for ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The canonical SMILES for ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate is C#CC[C@@H](O)/C=C/C=C/C#C[C@H](O)CCCC(=O)ONCC.
What is the InChIKey of ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
The InChIKey is FZLPUUQBIMOEPI-INJWLMGFSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-10-15(19)11-7-5-6-8-12-16(20)13-9-14-17(21)22-18-4-2/h1,5-7,11,15-16,18-20H,4,9-10,13-14H2,2H3/b6-5+,11-7+/t15-,16+/m1/s1.
What are the key properties of ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate?
ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate has a molecular weight of 305.37 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylamino (5R,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 163571161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).