3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate

C19H34O7 — CID 20685815

IUPAC3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC(C)C(=O)OCCO)CC(CC)C(=O)OCC
InChIInChI=1S/C19H34O7/c1-5-8-10-25-19(23)16(12-14(4)17(21)26-11-9-20)13-15(6-2)18(22)24-7-3/h14-16,20H,5-13H2,1-4H3
InChIKeyZCPYKECXFCQTQZ-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.49
Rot. Bonds14

About 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate

3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate (PubChem CID 20685815) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate
PubChem CID20685815
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC(C)C(=O)OCCO)CC(CC)C(=O)OCC
InChIInChI=1S/C19H34O7/c1-5-8-10-25-19(23)16(12-14(4)17(21)26-11-9-20)13-15(6-2)18(22)24-7-3/h14-16,20H,5-13H2,1-4H3
InChIKeyZCPYKECXFCQTQZ-UHFFFAOYSA-N
XLogP2.49
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate (CID 20685815) is 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate is CCCCOC(=O)C(CC(C)C(=O)OCCO)CC(CC)C(=O)OCC.
What is the InChIKey of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate?
The InChIKey is ZCPYKECXFCQTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O7/c1-5-8-10-25-19(23)16(12-14(4)17(21)26-11-9-20)13-15(6-2)18(22)24-7-3/h14-16,20H,5-13H2,1-4H3.
What are the key properties of 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate?
3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.49, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20685815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).