3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate

C20H36O8 — CID 59383607

IUPAC3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC(C)C(=O)OCCO)CC(CC)C(=O)OCCO
InChIInChI=1S/C20H36O8/c1-5-7-10-28-19(25)20(4,13-15(3)17(23)26-11-8-21)14-16(6-2)18(24)27-12-9-22/h15-16,21-22H,5-14H2,1-4H3
InChIKeyCKKNZUPHZMLNGB-UHFFFAOYSA-N
MW404.50 g/mol
LogP1.85
Rot. Bonds15

About 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate

3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 59383607) has the molecular formula C20H36O8 and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
PubChem CID59383607
Molecular FormulaC20H36O8
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Name3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC(C)C(=O)OCCO)CC(CC)C(=O)OCCO
InChIInChI=1S/C20H36O8/c1-5-7-10-28-19(25)20(4,13-15(3)17(23)26-11-8-21)14-16(6-2)18(24)27-12-9-22/h15-16,21-22H,5-14H2,1-4H3
InChIKeyCKKNZUPHZMLNGB-UHFFFAOYSA-N
XLogP1.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-ethylhexanoate
CID 10397600
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate
CID 59893524
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
2-hydroxyethyl 2-propylhexanoate
CID 58491956
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
CID 159216345
butyl 2-butylhexanoate;stannane
CID 172996715
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate (CID 59383607) is 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate is CCCCOC(=O)C(C)(CC(C)C(=O)OCCO)CC(CC)C(=O)OCCO.
What is the InChIKey of 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate?
The InChIKey is CKKNZUPHZMLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O8/c1-5-7-10-28-19(25)20(4,13-15(3)17(23)26-11-8-21)14-16(6-2)18(24)27-12-9-22/h15-16,21-22H,5-14H2,1-4H3.
What are the key properties of 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate?
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 404.50 g/mol, XLogP of 1.85, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59383607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).