(3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol

C15H27NO2 — CID 129119845

IUPAC(3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol
SMILESCC/C=C/C/C=C/C=C/C[C@@H](O)[C@@H](O)[C@@H](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/b6-5+,9-8+,11-10+/t13-,14+,15-/m0/s1
InChIKeyULXXMVOCGLJAIP-NYFUYDELSA-N
MW253.39 g/mol
LogP2.30
Rot. Bonds9

About (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol

(3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol (PubChem CID 129119845) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol.

Molecular Properties

Compound Name(3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol
PubChem CID129119845
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol
SMILESCC/C=C/C/C=C/C=C/C[C@@H](O)[C@@H](O)[C@@H](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/b6-5+,9-8+,11-10+/t13-,14+,15-/m0/s1
InChIKeyULXXMVOCGLJAIP-NYFUYDELSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol?
The IUPAC name of (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol (CID 129119845) is (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol.
What is the SMILES notation for (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol?
The canonical SMILES for (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol is CC/C=C/C/C=C/C=C/C[C@@H](O)[C@@H](O)[C@@H](N)CC.
What is the InChIKey of (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol?
The InChIKey is ULXXMVOCGLJAIP-NYFUYDELSA-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/b6-5+,9-8+,11-10+/t13-,14+,15-/m0/s1.
What are the key properties of (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol?
(3S,4S,5R,7E,9E,12E)-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 (3S,4S,5R,7E,9E,12E)-3-aminopentadeca-7,9,12-triene-4,5-diol is sourced from PubChem (CID 129119845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).