2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid

C23H38O6 — CID 88526001

IUPAC2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid
SMILESC=C(C(=O)O)C(C)C1OC1C.C=C(CCCCCCCCCCC1CO1)C(=O)O
InChIInChI=1S/C15H26O3.C8H12O3/c1-13(15(16)17)10-8-6-4-2-3-5-7-9-11-14-12-18-14;1-4(5(2)8(9)10)7-6(3)11-7/h14H,1-12H2,(H,16,17);4,6-7H,2H2,1,3H3,(H,9,10)
InChIKeyKEVAVEDXOZNACQ-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.98
Rot. Bonds15

About 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid

2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid (PubChem CID 88526001) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid.

Molecular Properties

Compound Name2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid
PubChem CID88526001
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid
SMILESC=C(C(=O)O)C(C)C1OC1C.C=C(CCCCCCCCCCC1CO1)C(=O)O
InChIInChI=1S/C15H26O3.C8H12O3/c1-13(15(16)17)10-8-6-4-2-3-5-7-9-11-14-12-18-14;1-4(5(2)8(9)10)7-6(3)11-7/h14H,1-12H2,(H,16,17);4,6-7H,2H2,1,3H3,(H,9,10)
InChIKeyKEVAVEDXOZNACQ-UHFFFAOYSA-N
XLogP4.98
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid?
The IUPAC name of 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid (CID 88526001) is 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid.
What is the SMILES notation for 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid?
The canonical SMILES for 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid is C=C(C(=O)O)C(C)C1OC1C.C=C(CCCCCCCCCCC1CO1)C(=O)O.
What is the InChIKey of 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid?
The InChIKey is KEVAVEDXOZNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3.C8H12O3/c1-13(15(16)17)10-8-6-4-2-3-5-7-9-11-14-12-18-14;1-4(5(2)8(9)10)7-6(3)11-7/h14H,1-12H2,(H,16,17);4,6-7H,2H2,1,3H3,(H,9,10).
What are the key properties of 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid?
2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid has a molecular weight of 410.55 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(3-methyloxiran-2-yl)butanoic acid;2-methylidene-12-(oxiran-2-yl)dodecanoic acid is sourced from PubChem (CID 88526001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).