3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone

C24H40O7 — CID 139778449

IUPAC3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
SMILESCCCCCCCCCCCCCCCCC1(O)CC(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(29)19-22(27)30-20(25)16-17-21(26)31-23(24)28/h29H,2-19H2,1H3
InChIKeyBDKZMXAQQDROEY-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.91
Rot. Bonds15

About 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone

3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone (PubChem CID 139778449) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone.

Molecular Properties

Compound Name3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
PubChem CID139778449
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
SMILESCCCCCCCCCCCCCCCCC1(O)CC(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(29)19-22(27)30-20(25)16-17-21(26)31-23(24)28/h29H,2-19H2,1H3
InChIKeyBDKZMXAQQDROEY-UHFFFAOYSA-N
XLogP4.91
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-hex-2-enyl]-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone
CID 139778448
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone
CID 139778450
3-hydroxy-3-tetradecylpyrrolidine-2,5-dione
CID 139791197
4,4-di(henicosyl)-5-sulfanylideneoxolan-2-one
CID 139774515
3-decyl-3-(4,4,4-trimethoxybutyl)oxolane-2,5-dione
CID 158086597
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
dec-2-ene;oxolane-2,5-dione
CID 175141022
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141301613
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
The IUPAC name of 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone (CID 139778449) is 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone.
What is the SMILES notation for 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
The canonical SMILES for 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone is CCCCCCCCCCCCCCCCC1(O)CC(=O)OC(=O)CCC(=O)OC1=O.
What is the InChIKey of 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
The InChIKey is BDKZMXAQQDROEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24(29)19-22(27)30-20(25)16-17-21(26)31-23(24)28/h29H,2-19H2,1H3.
What are the key properties of 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone?
3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone has a molecular weight of 440.58 g/mol, XLogP of 4.91, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-3-hydroxy-1,6-dioxecane-2,5,7,10-tetrone is sourced from PubChem (CID 139778449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).