2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene

C17H28O3 — CID 69082461

IUPAC2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene
SMILESCOC(OC)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C17H28O3/c1-13-8-9-14(2)15(12-13)20-11-7-10-17(3,4)16(18-5)19-6/h8-9,12,16H,7,10-11H2,1-6H3
InChIKeySOYGKXVOTZORQO-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.11
Rot. Bonds8

About 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene

2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene (PubChem CID 69082461) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene
PubChem CID69082461
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene
SMILESCOC(OC)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C17H28O3/c1-13-8-9-14(2)15(12-13)20-11-7-10-17(3,4)16(18-5)19-6/h8-9,12,16H,7,10-11H2,1-6H3
InChIKeySOYGKXVOTZORQO-UHFFFAOYSA-N
XLogP4.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
CID 82137406
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
CID 178183376
1,4-dimethyl-2-pentoxybenzene
CID 59184214
1,4-dimethyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 81004746
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene?
The IUPAC name of 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene (CID 69082461) is 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene?
The canonical SMILES for 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene is COC(OC)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene?
The InChIKey is SOYGKXVOTZORQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-13-8-9-14(2)15(12-13)20-11-7-10-17(3,4)16(18-5)19-6/h8-9,12,16H,7,10-11H2,1-6H3.
What are the key properties of 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene?
2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene has a molecular weight of 280.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene is sourced from PubChem (CID 69082461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).