5-[(Z)-henicos-11-enoyl]oxyhexanoic acid

C27H50O4 — CID 138191068

IUPAC5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(2)22-21-23-26(28)29/h11-12,25H,3-10,13-24H2,1-2H3,(H,28,29)/b12-11-
InChIKeyJZIPSXVURFBGSU-QXMHVHEDSA-N
MW438.69 g/mol
LogP8.38
Rot. Bonds23

About 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid

5-[(Z)-henicos-11-enoyl]oxyhexanoic acid (PubChem CID 138191068) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid.

Molecular Properties

Compound Name5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
PubChem CID138191068
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(2)22-21-23-26(28)29/h11-12,25H,3-10,13-24H2,1-2H3,(H,28,29)/b12-11-
InChIKeyJZIPSXVURFBGSU-QXMHVHEDSA-N
XLogP8.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 58.38
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

5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid?
The IUPAC name of 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid (CID 138191068) is 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid.
What is the SMILES notation for 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid?
The canonical SMILES for 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(C)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid?
The InChIKey is JZIPSXVURFBGSU-QXMHVHEDSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(2)22-21-23-26(28)29/h11-12,25H,3-10,13-24H2,1-2H3,(H,28,29)/b12-11-.
What are the key properties of 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid?
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid has a molecular weight of 438.69 g/mol, XLogP of 8.38, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-henicos-11-enoyl]oxyhexanoic acid is sourced from PubChem (CID 138191068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).