2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid

C21H38O4 — CID 91071240

IUPAC2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid
SMILESCCCCCCCCC=CCC(CCCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-13-16-19(21(23)24)17-14-12-15-18-20(22)25-4-2/h11,13,19H,3-10,12,14-18H2,1-2H3,(H,23,24)
InChIKeyKVBKBNBPPFWOHB-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.90
Rot. Bonds17

About 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid

2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid (PubChem CID 91071240) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid.

Molecular Properties

Compound Name2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid
PubChem CID91071240
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid
SMILESCCCCCCCCC=CCC(CCCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-13-16-19(21(23)24)17-14-12-15-18-20(22)25-4-2/h11,13,19H,3-10,12,14-18H2,1-2H3,(H,23,24)
InChIKeyKVBKBNBPPFWOHB-UHFFFAOYSA-N
XLogP5.90
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 ≤ 55.90
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

2-(4-ethoxy-4-oxobutyl)pentadec-6-enoic acid
CID 90870359
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[(Z)-octadec-9-enyl] (Z)-docos-13-enoate;(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 175741652
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
7-ethoxycarbonyl-2-pentyldodec-4-enoic acid
CID 71386217
CID 175771564
CID 175771564
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid?
The IUPAC name of 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid (CID 91071240) is 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid.
What is the SMILES notation for 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid?
The canonical SMILES for 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid is CCCCCCCCC=CCC(CCCCCC(=O)OCC)C(=O)O.
What is the InChIKey of 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid?
The InChIKey is KVBKBNBPPFWOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-13-16-19(21(23)24)17-14-12-15-18-20(22)25-4-2/h11,13,19H,3-10,12,14-18H2,1-2H3,(H,23,24).
What are the key properties of 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid?
2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid has a molecular weight of 354.53 g/mol, XLogP of 5.90, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-6-oxohexyl)tridec-4-enoic acid is sourced from PubChem (CID 91071240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).