3-[(Z)-tricos-14-enoyl]oxyhexanoic acid

C29H54O4 — CID 171117403

IUPAC3-[(Z)-tricos-14-enoyl]oxyhexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(32)33-27(24-4-2)26-28(30)31/h11-12,27H,3-10,13-26H2,1-2H3,(H,30,31)/b12-11-
InChIKeyBWHOQGHXFOXBMG-QXMHVHEDSA-N
MW466.75 g/mol
LogP9.16
Rot. Bonds25

About 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid

3-[(Z)-tricos-14-enoyl]oxyhexanoic acid (PubChem CID 171117403) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid.

Molecular Properties

Compound Name3-[(Z)-tricos-14-enoyl]oxyhexanoic acid
PubChem CID171117403
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name3-[(Z)-tricos-14-enoyl]oxyhexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C29H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(32)33-27(24-4-2)26-28(30)31/h11-12,27H,3-10,13-26H2,1-2H3,(H,30,31)/b12-11-
InChIKeyBWHOQGHXFOXBMG-QXMHVHEDSA-N
XLogP9.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.16
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-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid
CID 171117390
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
CID 171117555
3-[(Z)-tetradec-9-enoyl]oxydodecanoic acid
CID 171117413

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid?
The IUPAC name of 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid (CID 171117403) is 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid.
What is the SMILES notation for 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid?
The canonical SMILES for 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid?
The InChIKey is BWHOQGHXFOXBMG-QXMHVHEDSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(32)33-27(24-4-2)26-28(30)31/h11-12,27H,3-10,13-26H2,1-2H3,(H,30,31)/b12-11-.
What are the key properties of 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid?
3-[(Z)-tricos-14-enoyl]oxyhexanoic acid has a molecular weight of 466.75 g/mol, XLogP of 9.16, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-tricos-14-enoyl]oxyhexanoic acid is sourced from PubChem (CID 171117403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).