(Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid

C25H46O4 — CID 67855810

IUPAC(Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC[C@@H](CC(=O)O)OC1CCCCO1
InChIInChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22-24(26)27)29-25-20-17-18-21-28-25/h9-10,23,25H,2-8,11-22H2,1H3,(H,26,27)/b10-9-/t23-,25?/m0/s1
InChIKeyVJNVLQUQGPOOCO-GLGHYOQJSA-N
MW410.64 g/mol
LogP7.41
Rot. Bonds19

About (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid

(Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid (PubChem CID 67855810) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid.

Molecular Properties

Compound Name(Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid
PubChem CID67855810
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name(Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC[C@@H](CC(=O)O)OC1CCCCO1
InChIInChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22-24(26)27)29-25-20-17-18-21-28-25/h9-10,23,25H,2-8,11-22H2,1H3,(H,26,27)/b10-9-/t23-,25?/m0/s1
InChIKeyVJNVLQUQGPOOCO-GLGHYOQJSA-N
XLogP7.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.41
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

(2S)-1,2-Di-O-((9Z,12Z,15Z)-Octadeca-9,12,15-Trienoyl)-3-O-Beta-D-Galactopyranosyl Glycerol
CID 21582567
(2S)-1-Linoleoyl-2-Palmitoyl-3-O-Beta-D-Galactopyranosylglycerol
CID 44593355
1-18:3-2-16:0-Monogalactosyldiacylglycerol
CID 6475758
1-18:2-2-18:2-Monogalactosyldiacylglycerol
CID 90657255
Sucrose Oleate
CID 6438037
1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol
CID 90659307
(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol
CID 86290020
1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol
CID 44593354
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
CID 5282287
1-oleoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol
CID 25032479
D-Glucopyranoside methyl 2,6-dioleate
CID 73415942
1-18:1-2-16:2-Monogalactosyldiacylglycerol
CID 90657511

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid?
The IUPAC name of (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid (CID 67855810) is (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid.
What is the SMILES notation for (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid?
The canonical SMILES for (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid is CCCCCCCC/C=C\CCCCCCC[C@@H](CC(=O)O)OC1CCCCO1.
What is the InChIKey of (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid?
The InChIKey is VJNVLQUQGPOOCO-GLGHYOQJSA-N. The full InChI is InChI=1S/C25H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22-24(26)27)29-25-20-17-18-21-28-25/h9-10,23,25H,2-8,11-22H2,1H3,(H,26,27)/b10-9-/t23-,25?/m0/s1.
What are the key properties of (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid?
(Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid has a molecular weight of 410.64 g/mol, XLogP of 7.41, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-(oxan-2-yloxy)icos-11-enoic acid is sourced from PubChem (CID 67855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).