1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene

C22H38O4 — CID 19016990

IUPAC1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene
SMILESCCCC(C)(C)c1ccc(C(OCC)OCC)c(C(OCC)OCC)c1
InChIInChI=1S/C22H38O4/c1-8-15-22(6,7)17-13-14-18(20(23-9-2)24-10-3)19(16-17)21(25-11-4)26-12-5/h13-14,16,20-21H,8-12,15H2,1-7H3
InChIKeyFYHCVLWEHJZGIL-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.91
Rot. Bonds13

About 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene

1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene (PubChem CID 19016990) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene.

Molecular Properties

Compound Name1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene
PubChem CID19016990
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene
SMILESCCCC(C)(C)c1ccc(C(OCC)OCC)c(C(OCC)OCC)c1
InChIInChI=1S/C22H38O4/c1-8-15-22(6,7)17-13-14-18(20(23-9-2)24-10-3)19(16-17)21(25-11-4)26-12-5/h13-14,16,20-21H,8-12,15H2,1-7H3
InChIKeyFYHCVLWEHJZGIL-UHFFFAOYSA-N
XLogP5.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene?
The IUPAC name of 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene (CID 19016990) is 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene.
What is the SMILES notation for 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene?
The canonical SMILES for 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene is CCCC(C)(C)c1ccc(C(OCC)OCC)c(C(OCC)OCC)c1.
What is the InChIKey of 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene?
The InChIKey is FYHCVLWEHJZGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-8-15-22(6,7)17-13-14-18(20(23-9-2)24-10-3)19(16-17)21(25-11-4)26-12-5/h13-14,16,20-21H,8-12,15H2,1-7H3.
What are the key properties of 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene?
1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene has a molecular weight of 366.54 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(diethoxymethyl)-4-(2-methylpentan-2-yl)benzene is sourced from PubChem (CID 19016990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).