1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane

C19H40O6 — CID 58051576

IUPAC1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane
SMILESCOCC(CCOCC(CC(C)(C)C)OCCC(COC)OC)OC
InChIInChI=1S/C19H40O6/c1-19(2,3)12-18(25-11-9-17(23-7)14-21-5)15-24-10-8-16(22-6)13-20-4/h16-18H,8-15H2,1-7H3
InChIKeyRNRGPEUNJICTFG-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.93
Rot. Bonds16

About 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane

1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane (PubChem CID 58051576) has the molecular formula C19H40O6 and a molecular weight of 364.52 g/mol. Its IUPAC name is 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane.

Molecular Properties

Compound Name1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane
PubChem CID58051576
Molecular FormulaC19H40O6
Molecular Weight364.52 g/mol
Exact Mass364.28
IUPAC Name1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane
SMILESCOCC(CCOCC(CC(C)(C)C)OCCC(COC)OC)OC
InChIInChI=1S/C19H40O6/c1-19(2,3)12-18(25-11-9-17(23-7)14-21-5)15-24-10-8-16(22-6)13-20-4/h16-18H,8-15H2,1-7H3
InChIKeyRNRGPEUNJICTFG-UHFFFAOYSA-N
XLogP2.93
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane?
The IUPAC name of 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane (CID 58051576) is 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane.
What is the SMILES notation for 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane?
The canonical SMILES for 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane is COCC(CCOCC(CC(C)(C)C)OCCC(COC)OC)OC.
What is the InChIKey of 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane?
The InChIKey is RNRGPEUNJICTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O6/c1-19(2,3)12-18(25-11-9-17(23-7)14-21-5)15-24-10-8-16(22-6)13-20-4/h16-18H,8-15H2,1-7H3.
What are the key properties of 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane?
1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane has a molecular weight of 364.52 g/mol, XLogP of 2.93, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,4-dimethoxybutoxy)-4,4-dimethylpentane is sourced from PubChem (CID 58051576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).