(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid

C28H50O6 — CID 87637964

IUPAC(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H50O6/c1-2-3-4-15-20-25(21-16-11-7-5-6-8-12-17-22-26(29)30)34-28(33)24-19-14-10-9-13-18-23-27(31)32/h11,16,25H,2-10,12-15,17-24H2,1H3,(H,29,30)(H,31,32)/b16-11-/t25-/m1/s1
InChIKeyFCUKIQXHCNIULR-XPXBXICFSA-N
MW482.70 g/mol
LogP7.84
Rot. Bonds25

About (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid

(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid (PubChem CID 87637964) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
PubChem CID87637964
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H50O6/c1-2-3-4-15-20-25(21-16-11-7-5-6-8-12-17-22-26(29)30)34-28(33)24-19-14-10-9-13-18-23-27(31)32/h11,16,25H,2-10,12-15,17-24H2,1H3,(H,29,30)(H,31,32)/b16-11-/t25-/m1/s1
InChIKeyFCUKIQXHCNIULR-XPXBXICFSA-N
XLogP7.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
CID 138127603
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid?
The IUPAC name of (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid (CID 87637964) is (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid.
What is the SMILES notation for (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid?
The canonical SMILES for (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)OC(=O)CCCCCCCCC(=O)O.
What is the InChIKey of (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid?
The InChIKey is FCUKIQXHCNIULR-XPXBXICFSA-N. The full InChI is InChI=1S/C28H50O6/c1-2-3-4-15-20-25(21-16-11-7-5-6-8-12-17-22-26(29)30)34-28(33)24-19-14-10-9-13-18-23-27(31)32/h11,16,25H,2-10,12-15,17-24H2,1H3,(H,29,30)(H,31,32)/b16-11-/t25-/m1/s1.
What are the key properties of (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid?
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid has a molecular weight of 482.70 g/mol, XLogP of 7.84, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid is sourced from PubChem (CID 87637964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).