1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol

C24H42O6 — CID 25022026

IUPAC1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol
SMILESCCCCCC(C)(C)c1ccc(OC(OCC)(OCC)C(O)(OCC)OCC)cc1
InChIInChI=1S/C24H42O6/c1-8-13-14-19-22(6,7)20-15-17-21(18-16-20)30-24(28-11-4,29-12-5)23(25,26-9-2)27-10-3/h15-18,25H,8-14,19H2,1-7H3
InChIKeyJYQRKXVPOVNXLO-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.37
Rot. Bonds16

About 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol

1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol (PubChem CID 25022026) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol.

Molecular Properties

Compound Name1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol
PubChem CID25022026
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol
SMILESCCCCCC(C)(C)c1ccc(OC(OCC)(OCC)C(O)(OCC)OCC)cc1
InChIInChI=1S/C24H42O6/c1-8-13-14-19-22(6,7)20-15-17-21(18-16-20)30-24(28-11-4,29-12-5)23(25,26-9-2)27-10-3/h15-18,25H,8-14,19H2,1-7H3
InChIKeyJYQRKXVPOVNXLO-UHFFFAOYSA-N
XLogP5.37
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol?
The IUPAC name of 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol (CID 25022026) is 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol.
What is the SMILES notation for 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol?
The canonical SMILES for 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol is CCCCCC(C)(C)c1ccc(OC(OCC)(OCC)C(O)(OCC)OCC)cc1.
What is the InChIKey of 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol?
The InChIKey is JYQRKXVPOVNXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6/c1-8-13-14-19-22(6,7)20-15-17-21(18-16-20)30-24(28-11-4,29-12-5)23(25,26-9-2)27-10-3/h15-18,25H,8-14,19H2,1-7H3.
What are the key properties of 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol?
1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol has a molecular weight of 426.59 g/mol, XLogP of 5.37, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol is sourced from PubChem (CID 25022026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).