5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid

C21H38O4 — CID 138129243

IUPAC5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21(24)25-19(4-2)16-15-17-20(22)23/h7-8,19H,3-6,9-18H2,1-2H3,(H,22,23)/b8-7-
InChIKeyBQAQWPOPFLGOET-FPLPWBNLSA-N
MW354.53 g/mol
LogP6.04
Rot. Bonds17

About 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid

5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid (PubChem CID 138129243) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid.

Molecular Properties

Compound Name5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid
PubChem CID138129243
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21(24)25-19(4-2)16-15-17-20(22)23/h7-8,19H,3-6,9-18H2,1-2H3,(H,22,23)/b8-7-
InChIKeyBQAQWPOPFLGOET-FPLPWBNLSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.04
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)-tetracos-13-enoyl]oxyheptanoic acid
CID 138170609
16-[(Z)-pentadec-10-enoyl]oxyoctadecanoic acid
CID 134775725
18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134765926
20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895
5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
CID 138175286
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid?
The IUPAC name of 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid (CID 138129243) is 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid.
What is the SMILES notation for 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid?
The canonical SMILES for 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(CC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid?
The InChIKey is BQAQWPOPFLGOET-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21(24)25-19(4-2)16-15-17-20(22)23/h7-8,19H,3-6,9-18H2,1-2H3,(H,22,23)/b8-7-.
What are the key properties of 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid?
5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid has a molecular weight of 354.53 g/mol, XLogP of 6.04, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid is sourced from PubChem (CID 138129243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).