3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione

C21H38O6 — CID 158086597

IUPAC3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione
SMILESCCCCCCCCCCC1(CCCC(OC)(OC)OC)CC(=O)OC1=O
InChIInChI=1S/C21H38O6/c1-5-6-7-8-9-10-11-12-14-20(17-18(22)27-19(20)23)15-13-16-21(24-2,25-3)26-4/h5-17H2,1-4H3
InChIKeyFNOYHGHIZHJSHD-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.74
Rot. Bonds16

About 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione

3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione (PubChem CID 158086597) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione
PubChem CID158086597
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione
SMILESCCCCCCCCCCC1(CCCC(OC)(OC)OC)CC(=O)OC1=O
InChIInChI=1S/C21H38O6/c1-5-6-7-8-9-10-11-12-14-20(17-18(22)27-19(20)23)15-13-16-21(24-2,25-3)26-4/h5-17H2,1-4H3
InChIKeyFNOYHGHIZHJSHD-UHFFFAOYSA-N
XLogP4.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
CID 139774515
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
1,1,1-trimethoxytridecane
CID 102481821
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778449
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191
CID 155629503
CID 155629503
1,1,1,9,9,9-hexamethoxynonane
CID 161375349
1,1,1,23,23,23-hexamethoxytricosane
CID 150492552
1,1,1,27,27,27-hexamethoxyheptacosane
CID 150189125
1,1,1,25,25,25-hexamethoxypentacosane
CID 151063523

Frequently Asked Questions

What is the IUPAC name of 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione?
The IUPAC name of 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione (CID 158086597) is 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione.
What is the SMILES notation for 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione?
The canonical SMILES for 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione is CCCCCCCCCCC1(CCCC(OC)(OC)OC)CC(=O)OC1=O.
What is the InChIKey of 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione?
The InChIKey is FNOYHGHIZHJSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-5-6-7-8-9-10-11-12-14-20(17-18(22)27-19(20)23)15-13-16-21(24-2,25-3)26-4/h5-17H2,1-4H3.
What are the key properties of 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione?
3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione has a molecular weight of 386.53 g/mol, XLogP of 4.74, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione is sourced from PubChem (CID 158086597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).