1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate

C19H34O7 — CID 54199256

IUPAC1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(O)COC(=O)C(C)(C)CC(CC(C)(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C19H34O7/c1-8-14(20)12-26-16(22)18(3,4)10-13(15(21)24-6)11-19(5,9-2)17(23)25-7/h13-14,20H,8-12H2,1-7H3
InChIKeyPOASMVWYQXWWHU-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.49
Rot. Bonds11

About 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate

1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 54199256) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID54199256
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC(O)COC(=O)C(C)(C)CC(CC(C)(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C19H34O7/c1-8-14(20)12-26-16(22)18(3,4)10-13(15(21)24-6)11-19(5,9-2)17(23)25-7/h13-14,20H,8-12H2,1-7H3
InChIKeyPOASMVWYQXWWHU-UHFFFAOYSA-N
XLogP2.49
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate (CID 54199256) is 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate is CCC(O)COC(=O)C(C)(C)CC(CC(C)(CC)C(=O)OC)C(=O)OC.
What is the InChIKey of 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is POASMVWYQXWWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O7/c1-8-14(20)12-26-16(22)18(3,4)10-13(15(21)24-6)11-19(5,9-2)17(23)25-7/h13-14,20H,8-12H2,1-7H3.
What are the key properties of 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxybutyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 54199256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).