(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid

C41H76O5 — CID 87208261

IUPAC(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
SMILESCCCCCCC[C@H](C/C=C\CCCCCCCCCC(=O)O)OC(=O)CCCCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C41H76O5/c1-3-5-7-21-28-34-39(35-29-23-18-14-10-11-15-19-24-30-36-40(43)44)46-41(45)37-31-25-20-16-12-9-13-17-22-27-33-38(42)32-26-8-6-4-2/h22-23,27,29,38-39,42H,3-21,24-26,28,30-37H2,1-2H3,(H,43,44)/b27-22?,29-23-/t38?,39-/m1/s1
InChIKeyIWTNAQGEUZLWRQ-SZJNXABOSA-N
MW649.05 g/mol
LogP12.59
Rot. Bonds36

About (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid

(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid (PubChem CID 87208261) has the molecular formula C41H76O5 and a molecular weight of 649.05 g/mol. Its IUPAC name is (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid.

Molecular Properties

Compound Name(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
PubChem CID87208261
Molecular FormulaC41H76O5
Molecular Weight649.05 g/mol
Exact Mass648.57
IUPAC Name(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
SMILESCCCCCCC[C@H](C/C=C\CCCCCCCCCC(=O)O)OC(=O)CCCCCCCCCC=CCC(O)CCCCCC
InChIInChI=1S/C41H76O5/c1-3-5-7-21-28-34-39(35-29-23-18-14-10-11-15-19-24-30-36-40(43)44)46-41(45)37-31-25-20-16-12-9-13-17-22-27-33-38(42)32-26-8-6-4-2/h22-23,27,29,38-39,42H,3-21,24-26,28,30-37H2,1-2H3,(H,43,44)/b27-22?,29-23-/t38?,39-/m1/s1
InChIKeyIWTNAQGEUZLWRQ-SZJNXABOSA-N
XLogP12.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 512.59
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

(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498

Frequently Asked Questions

What is the IUPAC name of (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid?
The IUPAC name of (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid (CID 87208261) is (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid.
What is the SMILES notation for (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid?
The canonical SMILES for (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid is CCCCCCC[C@H](C/C=C\CCCCCCCCCC(=O)O)OC(=O)CCCCCCCCCC=CCC(O)CCCCCC.
What is the InChIKey of (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid?
The InChIKey is IWTNAQGEUZLWRQ-SZJNXABOSA-N. The full InChI is InChI=1S/C41H76O5/c1-3-5-7-21-28-34-39(35-29-23-18-14-10-11-15-19-24-30-36-40(43)44)46-41(45)37-31-25-20-16-12-9-13-17-22-27-33-38(42)32-26-8-6-4-2/h22-23,27,29,38-39,42H,3-21,24-26,28,30-37H2,1-2H3,(H,43,44)/b27-22?,29-23-/t38?,39-/m1/s1.
What are the key properties of (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid?
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid has a molecular weight of 649.05 g/mol, XLogP of 12.59, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid is sourced from PubChem (CID 87208261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).