(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol

C16H31NO — CID 71770473

IUPAC(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol
SMILESCCCCCC/C=C\CC/C=C/C[C@H](O)[C@H](C)N
InChIInChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h8-9,12-13,15-16,18H,3-7,10-11,14,17H2,1-2H3/b9-8-,13-12+/t15-,16-/m0/s1
InChIKeyHZSCAIKPGSXTOF-VXGYEUFFSA-N
MW253.43 g/mol
LogP3.95
Rot. Bonds11

About (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol

(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol (PubChem CID 71770473) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol.

Molecular Properties

Compound Name(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol
PubChem CID71770473
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol
SMILESCCCCCC/C=C\CC/C=C/C[C@H](O)[C@H](C)N
InChIInChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h8-9,12-13,15-16,18H,3-7,10-11,14,17H2,1-2H3/b9-8-,13-12+/t15-,16-/m0/s1
InChIKeyHZSCAIKPGSXTOF-VXGYEUFFSA-N
XLogP3.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol?
The IUPAC name of (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol (CID 71770473) is (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol.
What is the SMILES notation for (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol?
The canonical SMILES for (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol is CCCCCC/C=C\CC/C=C/C[C@H](O)[C@H](C)N.
What is the InChIKey of (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol?
The InChIKey is HZSCAIKPGSXTOF-VXGYEUFFSA-N. The full InChI is InChI=1S/C16H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15(2)17/h8-9,12-13,15-16,18H,3-7,10-11,14,17H2,1-2H3/b9-8-,13-12+/t15-,16-/m0/s1.
What are the key properties of (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol?
(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol has a molecular weight of 253.43 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-ol is sourced from PubChem (CID 71770473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).