4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid

C20H34O4 — CID 156679767

IUPAC4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid
SMILESCCCCCCCCC/C=C\C(=O)C1OC1CCC(C)(C)C(=O)O
InChIInChI=1S/C20H34O4/c1-4-5-6-7-8-9-10-11-12-13-16(21)18-17(24-18)14-15-20(2,3)19(22)23/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,22,23)/b13-12-
InChIKeyBQLLYMJNOICNHG-SEYXRHQNSA-N
MW338.49 g/mol
LogP4.91
Rot. Bonds14

About 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid

4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 156679767) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid
PubChem CID156679767
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid
SMILESCCCCCCCCC/C=C\C(=O)C1OC1CCC(C)(C)C(=O)O
InChIInChI=1S/C20H34O4/c1-4-5-6-7-8-9-10-11-12-13-16(21)18-17(24-18)14-15-20(2,3)19(22)23/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,22,23)/b13-12-
InChIKeyBQLLYMJNOICNHG-SEYXRHQNSA-N
XLogP4.91
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

methyl 8-[3-[(Z)-oct-2-enoyl]oxiran-2-yl]octanoate
CID 156679660
(Z)-2,2-dimethyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 156679520
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
2,2-dimethyldocosanoic acid
CID 23471202
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
undec-2-enoic acid
CID 519180
2,2-dimethylicos-11-enamide
CID 57244584
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
icosa-2,11-dienoic acid
CID 54537818

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid (CID 156679767) is 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid is CCCCCCCCC/C=C\C(=O)C1OC1CCC(C)(C)C(=O)O.
What is the InChIKey of 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid?
The InChIKey is BQLLYMJNOICNHG-SEYXRHQNSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-5-6-7-8-9-10-11-12-13-16(21)18-17(24-18)14-15-20(2,3)19(22)23/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,22,23)/b13-12-.
What are the key properties of 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid?
4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 338.49 g/mol, XLogP of 4.91, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 156679767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).