(9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione

C20H32O3 — CID 141028487

IUPAC(9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione
SMILESCC1CC/C=C/CCCCCC(CC2CO2)C(=O)CCCC1=O
InChIInChI=1S/C20H32O3/c1-16-10-7-5-3-2-4-6-8-11-17(14-18-15-23-18)20(22)13-9-12-19(16)21/h3,5,16-18H,2,4,6-15H2,1H3/b5-3+
InChIKeyFCUZLYQDORZCJK-HWKANZROSA-N
MW320.47 g/mol
LogP4.64
Rot. Bonds2

About (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione

(9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione (PubChem CID 141028487) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione.

Molecular Properties

Compound Name(9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione
PubChem CID141028487
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione
SMILESCC1CC/C=C/CCCCCC(CC2CO2)C(=O)CCCC1=O
InChIInChI=1S/C20H32O3/c1-16-10-7-5-3-2-4-6-8-11-17(14-18-15-23-18)20(22)13-9-12-19(16)21/h3,5,16-18H,2,4,6-15H2,1H3/b5-3+
InChIKeyFCUZLYQDORZCJK-HWKANZROSA-N
XLogP4.64
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione?
The IUPAC name of (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione (CID 141028487) is (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione.
What is the SMILES notation for (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione?
The canonical SMILES for (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione is CC1CC/C=C/CCCCCC(CC2CO2)C(=O)CCCC1=O.
What is the InChIKey of (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione?
The InChIKey is FCUZLYQDORZCJK-HWKANZROSA-N. The full InChI is InChI=1S/C20H32O3/c1-16-10-7-5-3-2-4-6-8-11-17(14-18-15-23-18)20(22)13-9-12-19(16)21/h3,5,16-18H,2,4,6-15H2,1H3/b5-3+.
What are the key properties of (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione?
(9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione has a molecular weight of 320.47 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-6-methyl-16-(oxiran-2-ylmethyl)cyclohexadec-9-ene-1,5-dione is sourced from PubChem (CID 141028487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).