2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene

C23H40O4 — CID 170966339

IUPAC2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene
SMILESCCC(C)(COCC(C)(C)COC)COc1cc(CCCOC)ccc1C
InChIInChI=1S/C23H40O4/c1-8-23(5,17-26-16-22(3,4)15-25-7)18-27-21-14-20(10-9-13-24-6)12-11-19(21)2/h11-12,14H,8-10,13,15-18H2,1-7H3
InChIKeySZIJZXNHGAUJLX-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.06
Rot. Bonds14

About 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene

2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene (PubChem CID 170966339) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene.

Molecular Properties

Compound Name2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene
PubChem CID170966339
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene
SMILESCCC(C)(COCC(C)(C)COC)COc1cc(CCCOC)ccc1C
InChIInChI=1S/C23H40O4/c1-8-23(5,17-26-16-22(3,4)15-25-7)18-27-21-14-20(10-9-13-24-6)12-11-19(21)2/h11-12,14H,8-10,13,15-18H2,1-7H3
InChIKeySZIJZXNHGAUJLX-UHFFFAOYSA-N
XLogP5.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.06
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 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene?
The IUPAC name of 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene (CID 170966339) is 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene.
What is the SMILES notation for 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene?
The canonical SMILES for 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene is CCC(C)(COCC(C)(C)COC)COc1cc(CCCOC)ccc1C.
What is the InChIKey of 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene?
The InChIKey is SZIJZXNHGAUJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-8-23(5,17-26-16-22(3,4)15-25-7)18-27-21-14-20(10-9-13-24-6)12-11-19(21)2/h11-12,14H,8-10,13,15-18H2,1-7H3.
What are the key properties of 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene?
2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene has a molecular weight of 380.57 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene is sourced from PubChem (CID 170966339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).