(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid

C21H38O4 — CID 53309256

IUPAC(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid
SMILESO=C(O)CCCCCCCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C21H38O4/c22-20(23)16-12-10-8-6-4-2-1-3-5-7-9-11-14-18-24-21-17-13-15-19-25-21/h5,7,21H,1-4,6,8-19H2,(H,22,23)/b7-5-
InChIKeyWVMCKOXJKBMKTR-ALCCZGGFSA-N
MW354.53 g/mol
LogP5.85
Rot. Bonds16

About (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid

(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid (PubChem CID 53309256) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid.

Molecular Properties

Compound Name(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid
PubChem CID53309256
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid
SMILESO=C(O)CCCCCCCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C21H38O4/c22-20(23)16-12-10-8-6-4-2-1-3-5-7-9-11-14-18-24-21-17-13-15-19-25-21/h5,7,21H,1-4,6,8-19H2,(H,22,23)/b7-5-
InChIKeyWVMCKOXJKBMKTR-ALCCZGGFSA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.85
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

NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-
CID 44715454
(2S)-2-Hydroxy-3-(((9Z,12Z)-1-oxo-9,12-octadecadien-1-yl)oxy)propyl beta-D-galactopyranoside
CID 44631961
Panaxcerol B
CID 67458951
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 5320254
[(3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
(9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside
CID 138756165
(9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside
CID 138756170
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-hexadec-9-enoate
CID 21729959
1-O-beta-D-galactopyranosyl-3-O-linolenylglycerol
CID 98065610
(9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
CID 162817558
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12E,15E)-octadeca-9,12,15-trienoate
CID 162907560
Glucopyranosyl oleate
CID 22833495

Frequently Asked Questions

What is the IUPAC name of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
The IUPAC name of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid (CID 53309256) is (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid.
What is the SMILES notation for (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
The canonical SMILES for (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid is O=C(O)CCCCCCCCC/C=C\CCCCOC1CCCCO1.
What is the InChIKey of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
The InChIKey is WVMCKOXJKBMKTR-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H38O4/c22-20(23)16-12-10-8-6-4-2-1-3-5-7-9-11-14-18-24-21-17-13-15-19-25-21/h5,7,21H,1-4,6,8-19H2,(H,22,23)/b7-5-.
What are the key properties of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid has a molecular weight of 354.53 g/mol, XLogP of 5.85, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid is sourced from PubChem (CID 53309256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).