2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid

C19H32O4 — CID 156679544

IUPAC2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid
SMILESCCCCCCCCCC(=O)/C=C/C1OC1CCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-16(20)12-14-18-17(23-18)13-11-15(2)19(21)22/h12,14-15,17-18H,3-11,13H2,1-2H3,(H,21,22)/b14-12+
InChIKeyCSPSWISTJOHLMF-WYMLVPIESA-N
MW324.46 g/mol
LogP4.52
Rot. Bonds14

About 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid

2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid (PubChem CID 156679544) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid
PubChem CID156679544
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid
SMILESCCCCCCCCCC(=O)/C=C/C1OC1CCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-16(20)12-14-18-17(23-18)13-11-15(2)19(21)22/h12,14-15,17-18H,3-11,13H2,1-2H3,(H,21,22)/b14-12+
InChIKeyCSPSWISTJOHLMF-WYMLVPIESA-N
XLogP4.52
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.52
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'}

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Related Compounds

(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid
CID 156679704
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid
CID 87894415
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CID 71375047
4-[3-[(Z)-2-hydroxytridec-3-en-2-yl]oxiran-2-yl]-2-methylbutanoic acid
CID 156679583
heptane;2-methylheptadecanoic acid
CID 175511035
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid
CID 91166100
2-methyloctanoic acid chloride
CID 86745562
(E)-1-bromonon-1-en-3-one
CID 10987757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid (CID 156679544) is 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid is CCCCCCCCCC(=O)/C=C/C1OC1CCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid?
The InChIKey is CSPSWISTJOHLMF-WYMLVPIESA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-16(20)12-14-18-17(23-18)13-11-15(2)19(21)22/h12,14-15,17-18H,3-11,13H2,1-2H3,(H,21,22)/b14-12+.
What are the key properties of 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid?
2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.52, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 156679544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).