3-(2,4-dimethylheptyl)-5-methyloxolan-2-one

C14H26O2 — CID 71335311

IUPAC3-(2,4-dimethylheptyl)-5-methyloxolan-2-one
SMILESCCCC(C)CC(C)CC1CC(C)OC1=O
InChIInChI=1S/C14H26O2/c1-5-6-10(2)7-11(3)8-13-9-12(4)16-14(13)15/h10-13H,5-9H2,1-4H3
InChIKeyMUJKQTHDWQVBBZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.79
Rot. Bonds6

About 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one

3-(2,4-dimethylheptyl)-5-methyloxolan-2-one (PubChem CID 71335311) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-(2,4-dimethylheptyl)-5-methyloxolan-2-one
PubChem CID71335311
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-(2,4-dimethylheptyl)-5-methyloxolan-2-one
SMILESCCCC(C)CC(C)CC1CC(C)OC1=O
InChIInChI=1S/C14H26O2/c1-5-6-10(2)7-11(3)8-13-9-12(4)16-14(13)15/h10-13H,5-9H2,1-4H3
InChIKeyMUJKQTHDWQVBBZ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Gamma-Decalactone
CID 12813
Gamma-Nonalactone
CID 7710
Gamma-undecalactone
CID 7714
Gamma-Dodecalactone
CID 16821
Dihydrojasmone lactone
CID 285097
Dihydromintlactone
CID 14344497
5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
alpha-Hexyl-gamma-butyrolactone
CID 86736
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349
3-Methyl-gamma-decalactone
CID 106756
4,4-DIBUTYL-gamma-BUTYROLACTONE
CID 10608036

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one?
The IUPAC name of 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one (CID 71335311) is 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one.
What is the SMILES notation for 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one?
The canonical SMILES for 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one is CCCC(C)CC(C)CC1CC(C)OC1=O.
What is the InChIKey of 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one?
The InChIKey is MUJKQTHDWQVBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-6-10(2)7-11(3)8-13-9-12(4)16-14(13)15/h10-13H,5-9H2,1-4H3.
What are the key properties of 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one?
3-(2,4-dimethylheptyl)-5-methyloxolan-2-one has a molecular weight of 226.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylheptyl)-5-methyloxolan-2-one is sourced from PubChem (CID 71335311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).