1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene

C25H44O — CID 143952490

IUPAC1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene
SMILESCCCC(C)Cc1cc(C(C(C)C)C(C)(C)C)ccc1CC(C)OCC
InChIInChI=1S/C25H44O/c1-10-12-19(5)15-23-17-22(24(18(3)4)25(7,8)9)14-13-21(23)16-20(6)26-11-2/h13-14,17-20,24H,10-12,15-16H2,1-9H3
InChIKeyKTSFKUDDTQNIAO-UHFFFAOYSA-N
MW360.63 g/mol
LogP7.42
Rot. Bonds10

About 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene

1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene (PubChem CID 143952490) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene.

Molecular Properties

Compound Name1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene
PubChem CID143952490
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene
SMILESCCCC(C)Cc1cc(C(C(C)C)C(C)(C)C)ccc1CC(C)OCC
InChIInChI=1S/C25H44O/c1-10-12-19(5)15-23-17-22(24(18(3)4)25(7,8)9)14-13-21(23)16-20(6)26-11-2/h13-14,17-20,24H,10-12,15-16H2,1-9H3
InChIKeyKTSFKUDDTQNIAO-UHFFFAOYSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene?
The IUPAC name of 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene (CID 143952490) is 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene.
What is the SMILES notation for 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene?
The canonical SMILES for 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene is CCCC(C)Cc1cc(C(C(C)C)C(C)(C)C)ccc1CC(C)OCC.
What is the InChIKey of 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene?
The InChIKey is KTSFKUDDTQNIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O/c1-10-12-19(5)15-23-17-22(24(18(3)4)25(7,8)9)14-13-21(23)16-20(6)26-11-2/h13-14,17-20,24H,10-12,15-16H2,1-9H3.
What are the key properties of 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene?
1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene has a molecular weight of 360.63 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxypropyl)-2-(2-methylpentyl)-4-(2,2,4-trimethylpentan-3-yl)benzene is sourced from PubChem (CID 143952490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).