5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one

C23H38O5 — CID 68581784

IUPAC5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)C1CCC(=O)O1)C1COC(=O)C1
InChIInChI=1S/C23H38O5/c1-22(2,17-15-21(26)27-16-17)13-7-5-9-18(24)10-6-8-14-23(3,4)19-11-12-20(25)28-19/h17,19H,5-16H2,1-4H3
InChIKeyFNMRHYOYAGTRHG-UHFFFAOYSA-N
MW394.55 g/mol
LogP5.00
Rot. Bonds12

About 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one

5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one (PubChem CID 68581784) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one
PubChem CID68581784
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)C1CCC(=O)O1)C1COC(=O)C1
InChIInChI=1S/C23H38O5/c1-22(2,17-15-21(26)27-16-17)13-7-5-9-18(24)10-6-8-14-23(3,4)19-11-12-20(25)28-19/h17,19H,5-16H2,1-4H3
InChIKeyFNMRHYOYAGTRHG-UHFFFAOYSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one with MolForge

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Related Compounds

1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
CID 11429856
(5S)-5-(2-hydroxypropan-2-yl)oxolan-2-one
CID 12872230
2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid
CID 129188360
1,9-bis(5-oxooxolan-3-yl)nonane-3,7-dione
CID 23431265
(4R)-4-(3-hydroxypentan-3-yl)oxolan-2-one
CID 102487996
4-(2-oxooctyl)oxolan-2-one
CID 10703763
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
CID 58491678
(5S)-5-undecanoyloxolan-2-one
CID 10800956
ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate
CID 15642349
5-(8-hydroxyoctanoyl)oxolan-2-one
CID 15716528
(5S)-5-(1-dimethylsilyl-1-hydroxy-2,2-dimethylpropyl)oxolan-2-one
CID 173164127
4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one
CID 138742562

Frequently Asked Questions

What is the IUPAC name of 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one?
The IUPAC name of 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one (CID 68581784) is 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one.
What is the SMILES notation for 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one?
The canonical SMILES for 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one is CC(C)(CCCCC(=O)CCCCC(C)(C)C1CCC(=O)O1)C1COC(=O)C1.
What is the InChIKey of 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one?
The InChIKey is FNMRHYOYAGTRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-22(2,17-15-21(26)27-16-17)13-7-5-9-18(24)10-6-8-14-23(3,4)19-11-12-20(25)28-19/h17,19H,5-16H2,1-4H3.
What are the key properties of 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one?
5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one has a molecular weight of 394.55 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one is sourced from PubChem (CID 68581784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).