3-[(Z)-icos-11-enoyl]oxypentanoic acid

C25H46O4 — CID 138165140

IUPAC3-[(Z)-icos-11-enoyl]oxypentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CC)CC(=O)O
InChIInChI=1S/C25H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23(4-2)22-24(26)27/h11-12,23H,3-10,13-22H2,1-2H3,(H,26,27)/b12-11-
InChIKeyGXEUTKGYMYVNSV-QXMHVHEDSA-N
MW410.64 g/mol
LogP7.60
Rot. Bonds21

About 3-[(Z)-icos-11-enoyl]oxypentanoic acid

3-[(Z)-icos-11-enoyl]oxypentanoic acid (PubChem CID 138165140) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-[(Z)-icos-11-enoyl]oxypentanoic acid.

Molecular Properties

Compound Name3-[(Z)-icos-11-enoyl]oxypentanoic acid
PubChem CID138165140
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name3-[(Z)-icos-11-enoyl]oxypentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CC)CC(=O)O
InChIInChI=1S/C25H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23(4-2)22-24(26)27/h11-12,23H,3-10,13-22H2,1-2H3,(H,26,27)/b12-11-
InChIKeyGXEUTKGYMYVNSV-QXMHVHEDSA-N
XLogP7.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.60
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

3-octadecanoyloxypentanoic acid
CID 138205096
3-heptacosanoyloxypentanoic acid
CID 138218123
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-tricos-14-enoyl]oxyhexanoic acid
CID 171117403
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
(Z)-3-dodecanoyloxydodec-5-enoic acid
CID 171120165
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-icos-11-enoyl]oxypentanoic acid?
The IUPAC name of 3-[(Z)-icos-11-enoyl]oxypentanoic acid (CID 138165140) is 3-[(Z)-icos-11-enoyl]oxypentanoic acid.
What is the SMILES notation for 3-[(Z)-icos-11-enoyl]oxypentanoic acid?
The canonical SMILES for 3-[(Z)-icos-11-enoyl]oxypentanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CC)CC(=O)O.
What is the InChIKey of 3-[(Z)-icos-11-enoyl]oxypentanoic acid?
The InChIKey is GXEUTKGYMYVNSV-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23(4-2)22-24(26)27/h11-12,23H,3-10,13-22H2,1-2H3,(H,26,27)/b12-11-.
What are the key properties of 3-[(Z)-icos-11-enoyl]oxypentanoic acid?
3-[(Z)-icos-11-enoyl]oxypentanoic acid has a molecular weight of 410.64 g/mol, XLogP of 7.60, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-icos-11-enoyl]oxypentanoic acid is sourced from PubChem (CID 138165140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).