7-(methoxymethyl)henicos-1-ene-5,10-dione

C23H42O3 — CID 139549646

IUPAC7-(methoxymethyl)henicos-1-ene-5,10-dione
SMILESC=CCCC(=O)CC(CCC(=O)CCCCCCCCCCC)COC
InChIInChI=1S/C23H42O3/c1-4-6-8-9-10-11-12-13-14-16-22(24)18-17-21(20-26-3)19-23(25)15-7-5-2/h5,21H,2,4,6-20H2,1,3H3
InChIKeyWJXIUWORZORTQO-UHFFFAOYSA-N
MW366.59 g/mol
LogP6.44
Rot. Bonds20

About 7-(methoxymethyl)henicos-1-ene-5,10-dione

7-(methoxymethyl)henicos-1-ene-5,10-dione (PubChem CID 139549646) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 7-(methoxymethyl)henicos-1-ene-5,10-dione.

Molecular Properties

Compound Name7-(methoxymethyl)henicos-1-ene-5,10-dione
PubChem CID139549646
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name7-(methoxymethyl)henicos-1-ene-5,10-dione
SMILESC=CCCC(=O)CC(CCC(=O)CCCCCCCCCCC)COC
InChIInChI=1S/C23H42O3/c1-4-6-8-9-10-11-12-13-14-16-22(24)18-17-21(20-26-3)19-23(25)15-7-5-2/h5,21H,2,4,6-20H2,1,3H3
InChIKeyWJXIUWORZORTQO-UHFFFAOYSA-N
XLogP6.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetradec-1-en-5-one
CID 11195184
pentacos-1-en-11-one
CID 21420755
pentadec-14-en-7-one
CID 11528685
tricos-1-en-11-one
CID 146680996
hexadec-15-en-5-one
CID 91482743
1-methoxytridecan-3-one
CID 62620260
9-(bromomethyl)pentacosan-7-one
CID 57284999
6-(methoxymethyl)dec-1-en-3-one
CID 123986515
7-(methoxymethyl)nonan-4-one
CID 123531318
4-aminotridec-12-en-6-one
CID 107010989
23-dodecylpentatriacontan-12-one
CID 140659228
1-methoxynonan-4-one
CID 65091900

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)henicos-1-ene-5,10-dione?
The IUPAC name of 7-(methoxymethyl)henicos-1-ene-5,10-dione (CID 139549646) is 7-(methoxymethyl)henicos-1-ene-5,10-dione.
What is the SMILES notation for 7-(methoxymethyl)henicos-1-ene-5,10-dione?
The canonical SMILES for 7-(methoxymethyl)henicos-1-ene-5,10-dione is C=CCCC(=O)CC(CCC(=O)CCCCCCCCCCC)COC.
What is the InChIKey of 7-(methoxymethyl)henicos-1-ene-5,10-dione?
The InChIKey is WJXIUWORZORTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-4-6-8-9-10-11-12-13-14-16-22(24)18-17-21(20-26-3)19-23(25)15-7-5-2/h5,21H,2,4,6-20H2,1,3H3.
What are the key properties of 7-(methoxymethyl)henicos-1-ene-5,10-dione?
7-(methoxymethyl)henicos-1-ene-5,10-dione has a molecular weight of 366.59 g/mol, XLogP of 6.44, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)henicos-1-ene-5,10-dione is sourced from PubChem (CID 139549646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).