3-aminopentadeca-7,9,12-triene-4,5-diol

C15H27NO2 — CID 139291179

IUPAC3-aminopentadeca-7,9,12-triene-4,5-diol
SMILESCCC=CCC=CC=CCC(O)C(O)C(N)CC
InChIInChI=1S/C15H27NO2/c1-3-5-6-7-8-9-10-11-12-14(17)15(18)13(16)4-2/h5-6,8-11,13-15,17-18H,3-4,7,12,16H2,1-2H3
InChIKeyULXXMVOCGLJAIP-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.30
Rot. Bonds9

About 3-aminopentadeca-7,9,12-triene-4,5-diol

3-aminopentadeca-7,9,12-triene-4,5-diol (PubChem CID 139291179) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-aminopentadeca-7,9,12-triene-4,5-diol.

Molecular Properties

Compound Name3-aminopentadeca-7,9,12-triene-4,5-diol
PubChem CID139291179
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-aminopentadeca-7,9,12-triene-4,5-diol
SMILESCCC=CCC=CC=CCC(O)C(O)C(N)CC
InChIInChI=1S/C15H27NO2/c1-3-5-6-7-8-9-10-11-12-14(17)15(18)13(16)4-2/h5-6,8-11,13-15,17-18H,3-4,7,12,16H2,1-2H3
InChIKeyULXXMVOCGLJAIP-UHFFFAOYSA-N
XLogP2.30
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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pentadeca-3,6,9,12-tetraene
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(2Z,4Z,7E)-deca-2,4,7-triene
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(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 135042298
(3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 162957489
(13R,14S)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 171317835
(17S)-16,17-dihydroxydocosa-4,7,10,12,14,19-hexaenoic acid
CID 123794420
(4E,7E,9E,11E,16E,19E)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CID 46872053
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
(3Z,6S,7E,9Z,12Z,14E,16S,18Z)-docosa-3,7,9,12,14,18-hexaene-6,16-diol
CID 87522953
(3Z,7E,9Z,12Z)-octadeca-3,7,9,12-tetraen-6-ol
CID 89023941

Frequently Asked Questions

What is the IUPAC name of 3-aminopentadeca-7,9,12-triene-4,5-diol?
The IUPAC name of 3-aminopentadeca-7,9,12-triene-4,5-diol (CID 139291179) is 3-aminopentadeca-7,9,12-triene-4,5-diol.
What is the SMILES notation for 3-aminopentadeca-7,9,12-triene-4,5-diol?
The canonical SMILES for 3-aminopentadeca-7,9,12-triene-4,5-diol is CCC=CCC=CC=CCC(O)C(O)C(N)CC.
What is the InChIKey of 3-aminopentadeca-7,9,12-triene-4,5-diol?
The InChIKey is ULXXMVOCGLJAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-5-6-7-8-9-10-11-12-14(17)15(18)13(16)4-2/h5-6,8-11,13-15,17-18H,3-4,7,12,16H2,1-2H3.
What are the key properties of 3-aminopentadeca-7,9,12-triene-4,5-diol?
3-aminopentadeca-7,9,12-triene-4,5-diol has a molecular weight of 253.39 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopentadeca-7,9,12-triene-4,5-diol is sourced from PubChem (CID 139291179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).