1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate

C16H30O4 — CID 91713846

IUPAC1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C16H30O4/c1-5-7-12-19-15(17)10-8-9-11-16(18)20-14(6-2)13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyPYGNTMPOABEVTB-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.87
Rot. Bonds11

About 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate

1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate (PubChem CID 91713846) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate
PubChem CID91713846
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C16H30O4/c1-5-7-12-19-15(17)10-8-9-11-16(18)20-14(6-2)13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyPYGNTMPOABEVTB-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate?
The IUPAC name of 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate (CID 91713846) is 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate.
What is the SMILES notation for 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate?
The canonical SMILES for 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate is CCCCOC(=O)CCCCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate?
The InChIKey is PYGNTMPOABEVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-7-12-19-15(17)10-8-9-11-16(18)20-14(6-2)13(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate?
1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 6-O-(2-methylpentan-3-yl) hexanedioate is sourced from PubChem (CID 91713846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).