(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid

C15H26O3 — CID 87113705

IUPAC(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
SMILESC/C(=C\CCCCCCCCCC1CO1)C(=O)O
InChIInChI=1S/C15H26O3/c1-13(15(16)17)10-8-6-4-2-3-5-7-9-11-14-12-18-14/h10,14H,2-9,11-12H2,1H3,(H,16,17)/b13-10+
InChIKeyMDAPKCQYNWWECE-JLHYYAGUSA-N
MW254.37 g/mol
LogP3.93
Rot. Bonds11

About (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid

(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid (PubChem CID 87113705) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
PubChem CID87113705
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
SMILESC/C(=C\CCCCCCCCCC1CO1)C(=O)O
InChIInChI=1S/C15H26O3/c1-13(15(16)17)10-8-6-4-2-3-5-7-9-11-14-12-18-14/h10,14H,2-9,11-12H2,1H3,(H,16,17)/b13-10+
InChIKeyMDAPKCQYNWWECE-JLHYYAGUSA-N
XLogP3.93
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid?
The IUPAC name of (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid (CID 87113705) is (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid?
The canonical SMILES for (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid is C/C(=C\CCCCCCCCCC1CO1)C(=O)O.
What is the InChIKey of (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid?
The InChIKey is MDAPKCQYNWWECE-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(15(16)17)10-8-6-4-2-3-5-7-9-11-14-12-18-14/h10,14H,2-9,11-12H2,1H3,(H,16,17)/b13-10+.
What are the key properties of (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid?
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid is sourced from PubChem (CID 87113705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).