(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid

C19H32O4 — CID 156679704

IUPAC(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid
SMILESCCCCCCCCCC1OC1/C=C/C(=O)CCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-17-18(23-17)14-13-16(20)12-11-15(2)19(21)22/h13-15,17-18H,3-12H2,1-2H3,(H,21,22)/b14-13+
InChIKeyRMHKCHQYSIDOFK-BUHFOSPRSA-N
MW324.46 g/mol
LogP4.52
Rot. Bonds14

About (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid

(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid (PubChem CID 156679704) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid
PubChem CID156679704
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid
SMILESCCCCCCCCCC1OC1/C=C/C(=O)CCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-17-18(23-17)14-13-16(20)12-11-15(2)19(21)22/h13-15,17-18H,3-12H2,1-2H3,(H,21,22)/b14-13+
InChIKeyRMHKCHQYSIDOFK-BUHFOSPRSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid?
The IUPAC name of (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid (CID 156679704) is (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid.
What is the SMILES notation for (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid?
The canonical SMILES for (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid is CCCCCCCCCC1OC1/C=C/C(=O)CCC(C)C(=O)O.
What is the InChIKey of (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid?
The InChIKey is RMHKCHQYSIDOFK-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-17-18(23-17)14-13-16(20)12-11-15(2)19(21)22/h13-15,17-18H,3-12H2,1-2H3,(H,21,22)/b14-13+.
What are the key properties of (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid?
(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic 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 (E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid is sourced from PubChem (CID 156679704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).