ethyl (Z)-3-hydroxyoctadec-9-enoate

C20H38O3 — CID 169441967

IUPACethyl (Z)-3-hydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC(O)CC(=O)OCC
InChIInChI=1S/C20H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-4-2/h11-12,19,21H,3-10,13-18H2,1-2H3/b12-11-
InChIKeyNOIMHEINIAGPBA-QXMHVHEDSA-N
MW326.52 g/mol
LogP5.56
Rot. Bonds16

About ethyl (Z)-3-hydroxyoctadec-9-enoate

ethyl (Z)-3-hydroxyoctadec-9-enoate (PubChem CID 169441967) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxyoctadec-9-enoate
PubChem CID169441967
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Nameethyl (Z)-3-hydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC(O)CC(=O)OCC
InChIInChI=1S/C20H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-4-2/h11-12,19,21H,3-10,13-18H2,1-2H3/b12-11-
InChIKeyNOIMHEINIAGPBA-QXMHVHEDSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
methyl (E)-3-hydroxyhexadec-7-enoate
CID 24788055
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
ethyl 9,10-dihydroxyhexadecanoate;ethyl 9,16-dihydroxyhexadecanoate;ethyl 10,16-dihydroxyhexadecanoate;ethyl hexadecanoate;ethyl (Z)-hexadec-9-enoate;ethyl (E)-hexadec-9-enoate;ethyl 9-hydroxyhexadecanoate;ethyl 10-hydroxyhexadecanoate;ethyl 16-hydroxyhexadecanoate;ethyl (Z)-16-hydroxyhexadec-9-enoate;ethyl (E)-16-hydroxyhexadec-9-enoate;ethyl 9,10,16-trihydroxyhexadecanoate
CID 159123238
octacos-21-en-10-ol
CID 163011476
ethyl (Z)-3,11-dihydroxydodec-5-enoate
CID 146253673
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
ethyl (E)-tridec-4-enoate
CID 10944557
octadecyl 3-hydroxydocosanoate
CID 139650749

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxyoctadec-9-enoate?
The IUPAC name of ethyl (Z)-3-hydroxyoctadec-9-enoate (CID 169441967) is ethyl (Z)-3-hydroxyoctadec-9-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxyoctadec-9-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxyoctadec-9-enoate is CCCCCCCC/C=C\CCCCCC(O)CC(=O)OCC.
What is the InChIKey of ethyl (Z)-3-hydroxyoctadec-9-enoate?
The InChIKey is NOIMHEINIAGPBA-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-4-2/h11-12,19,21H,3-10,13-18H2,1-2H3/b12-11-.
What are the key properties of ethyl (Z)-3-hydroxyoctadec-9-enoate?
ethyl (Z)-3-hydroxyoctadec-9-enoate has a molecular weight of 326.52 g/mol, XLogP of 5.56, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxyoctadec-9-enoate is sourced from PubChem (CID 169441967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).