4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid

C37H70O4 — CID 134772279

IUPAC4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
SMILESCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35(33-34-36(38)39)41-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34H2,1-2H3,(H,38,39)/b12-10-
InChIKeyUZRXHIJLTLYEAR-BENRWUELSA-N
MW578.96 g/mol
LogP12.28
Rot. Bonds33

About 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid

4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid (PubChem CID 134772279) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
PubChem CID134772279
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Name4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
SMILESCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35(33-34-36(38)39)41-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34H2,1-2H3,(H,38,39)/b12-10-
InChIKeyUZRXHIJLTLYEAR-BENRWUELSA-N
XLogP12.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 512.28
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

4-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134731254
4-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134728953
4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid
CID 134759813
4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid
CID 134742699
9-[(Z)-tetradec-9-enoyl]oxyhexadecanoic acid
CID 134721741
7-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134724140
7-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134770676
14-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134774364
10-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134744091
11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
CID 134786018
9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134726051
9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
CID 138273835

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid?
The IUPAC name of 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid (CID 134772279) is 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid.
What is the SMILES notation for 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid?
The canonical SMILES for 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid is CCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid?
The InChIKey is UZRXHIJLTLYEAR-BENRWUELSA-N. The full InChI is InChI=1S/C37H70O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35(33-34-36(38)39)41-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h10,12,35H,3-9,11,13-34H2,1-2H3,(H,38,39)/b12-10-.
What are the key properties of 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid?
4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid has a molecular weight of 578.96 g/mol, XLogP of 12.28, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid is sourced from PubChem (CID 134772279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).