(2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal

C16H20O2 — CID 156582752

IUPAC(2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal
SMILESC/C=C\C[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=O
InChIInChI=1S/C16H20O2/c1-2-3-13-16(18)14-11-9-7-5-4-6-8-10-12-15-17/h2-12,14-16,18H,13H2,1H3/b3-2-,5-4+,8-6+,9-7+,12-10+,14-11+/t16-/m1/s1
InChIKeyAZDQNNZNJNMHIY-RQAHAVOJSA-N
MW244.33 g/mol
LogP3.29
Rot. Bonds8

About (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal

(2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal (PubChem CID 156582752) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal
PubChem CID156582752
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal
SMILESC/C=C\C[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=O
InChIInChI=1S/C16H20O2/c1-2-3-13-16(18)14-11-9-7-5-4-6-8-10-12-15-17/h2-12,14-16,18H,13H2,1H3/b3-2-,5-4+,8-6+,9-7+,12-10+,14-11+/t16-/m1/s1
InChIKeyAZDQNNZNJNMHIY-RQAHAVOJSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal (CID 156582752) is (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal is C/C=C\C[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal?
The InChIKey is AZDQNNZNJNMHIY-RQAHAVOJSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-3-13-16(18)14-11-9-7-5-4-6-8-10-12-15-17/h2-12,14-16,18H,13H2,1H3/b3-2-,5-4+,8-6+,9-7+,12-10+,14-11+/t16-/m1/s1.
What are the key properties of (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal?
(2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal has a molecular weight of 244.33 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12R,14Z)-12-hydroxyhexadeca-2,4,6,8,10,14-hexaenal is sourced from PubChem (CID 156582752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).