(E)-12-hydroxyoctadec-9-enal

C18H34O2 — CID 87273358

IUPAC(E)-12-hydroxyoctadec-9-enal
SMILESCCCCCCC(O)C/C=C/CCCCCCCC=O
InChIInChI=1S/C18H34O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,17-18,20H,2-9,11-12,14-16H2,1H3/b13-10+
InChIKeyZZNAZSUJYHEVTK-JLHYYAGUSA-N
MW282.47 g/mol
LogP5.19
Rot. Bonds15

About (E)-12-hydroxyoctadec-9-enal

(E)-12-hydroxyoctadec-9-enal (PubChem CID 87273358) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (E)-12-hydroxyoctadec-9-enal.

Molecular Properties

Compound Name(E)-12-hydroxyoctadec-9-enal
PubChem CID87273358
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(E)-12-hydroxyoctadec-9-enal
SMILESCCCCCCC(O)C/C=C/CCCCCCCC=O
InChIInChI=1S/C18H34O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,17-18,20H,2-9,11-12,14-16H2,1H3/b13-10+
InChIKeyZZNAZSUJYHEVTK-JLHYYAGUSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
3-hydroxyhexadec-9-enal
CID 175100822
(E)-heptadec-7-en-5-ol
CID 122442571
(Z)-4-hydroxyoctadec-9-enal
CID 173341795
3-hydroxytetradec-9-enal
CID 91388067
(Z)-tridec-8-en-6-ol
CID 170849340
(Z,3R)-3-hydroxydodec-5-enal
CID 173358964
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942

Frequently Asked Questions

What is the IUPAC name of (E)-12-hydroxyoctadec-9-enal?
The IUPAC name of (E)-12-hydroxyoctadec-9-enal (CID 87273358) is (E)-12-hydroxyoctadec-9-enal.
What is the SMILES notation for (E)-12-hydroxyoctadec-9-enal?
The canonical SMILES for (E)-12-hydroxyoctadec-9-enal is CCCCCCC(O)C/C=C/CCCCCCCC=O.
What is the InChIKey of (E)-12-hydroxyoctadec-9-enal?
The InChIKey is ZZNAZSUJYHEVTK-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,17-18,20H,2-9,11-12,14-16H2,1H3/b13-10+.
What are the key properties of (E)-12-hydroxyoctadec-9-enal?
(E)-12-hydroxyoctadec-9-enal has a molecular weight of 282.47 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-hydroxyoctadec-9-enal is sourced from PubChem (CID 87273358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).