5,5-diheptyl-4,4-dimethyloxolan-2-one

C20H38O2 — CID 10781290

IUPAC5,5-diheptyl-4,4-dimethyloxolan-2-one
SMILESCCCCCCCC1(CCCCCCC)OC(=O)CC1(C)C
InChIInChI=1S/C20H38O2/c1-5-7-9-11-13-15-20(16-14-12-10-8-6-2)19(3,4)17-18(21)22-20/h5-17H2,1-4H3
InChIKeyUDGMPFMODODWEW-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.42
Rot. Bonds12

About 5,5-diheptyl-4,4-dimethyloxolan-2-one

5,5-diheptyl-4,4-dimethyloxolan-2-one (PubChem CID 10781290) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 5,5-diheptyl-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name5,5-diheptyl-4,4-dimethyloxolan-2-one
PubChem CID10781290
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name5,5-diheptyl-4,4-dimethyloxolan-2-one
SMILESCCCCCCCC1(CCCCCCC)OC(=O)CC1(C)C
InChIInChI=1S/C20H38O2/c1-5-7-9-11-13-15-20(16-14-12-10-8-6-2)19(3,4)17-18(21)22-20/h5-17H2,1-4H3
InChIKeyUDGMPFMODODWEW-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
4,4-di(nonyl)oxolan-2-one
CID 139783002
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141301613
2-decyl-2,4-dimethyl-3H-pyran-6-one
CID 100943792
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
CID 139774515
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
4,4,5,5-tetramethyloxolan-2-one
CID 547832

Frequently Asked Questions

What is the IUPAC name of 5,5-diheptyl-4,4-dimethyloxolan-2-one?
The IUPAC name of 5,5-diheptyl-4,4-dimethyloxolan-2-one (CID 10781290) is 5,5-diheptyl-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 5,5-diheptyl-4,4-dimethyloxolan-2-one?
The canonical SMILES for 5,5-diheptyl-4,4-dimethyloxolan-2-one is CCCCCCCC1(CCCCCCC)OC(=O)CC1(C)C.
What is the InChIKey of 5,5-diheptyl-4,4-dimethyloxolan-2-one?
The InChIKey is UDGMPFMODODWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-7-9-11-13-15-20(16-14-12-10-8-6-2)19(3,4)17-18(21)22-20/h5-17H2,1-4H3.
What are the key properties of 5,5-diheptyl-4,4-dimethyloxolan-2-one?
5,5-diheptyl-4,4-dimethyloxolan-2-one has a molecular weight of 310.52 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diheptyl-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 10781290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).