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

C22H38O4 — CID 170966685

IUPAC2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene
SMILESCOCCCc1ccc(C)c(OCC(C)(C)COCC(C)(C)COC)c1
InChIInChI=1S/C22H38O4/c1-18-10-11-19(9-8-12-23-6)13-20(18)26-17-22(4,5)16-25-15-21(2,3)14-24-7/h10-11,13H,8-9,12,14-17H2,1-7H3
InChIKeyGQDBIPPIFHNVIL-UHFFFAOYSA-N
MW366.54 g/mol
LogP4.67
Rot. Bonds13

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

2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene (PubChem CID 170966685) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene.

Molecular Properties

Compound Name2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene
PubChem CID170966685
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene
SMILESCOCCCc1ccc(C)c(OCC(C)(C)COCC(C)(C)COC)c1
InChIInChI=1S/C22H38O4/c1-18-10-11-19(9-8-12-23-6)13-20(18)26-17-22(4,5)16-25-15-21(2,3)14-24-7/h10-11,13H,8-9,12,14-17H2,1-7H3
InChIKeyGQDBIPPIFHNVIL-UHFFFAOYSA-N
XLogP4.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.67
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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Related Compounds

2-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylbutoxy]-4-(3-methoxypropyl)-1-methylbenzene
CID 170966339
[3-(3-methoxypropoxy)-4-methylphenyl]methanamine
CID 107655823
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
4-methoxy-2-(3-methoxypropoxy)-1-methylbenzene
CID 59177328
4-(3-bromopropyl)-2-methoxy-1-methylbenzene
CID 18626504
4-iodo-2-(3-methoxypropoxy)-1-methylbenzene
CID 143499905
1-cyclopropyloxy-4-(3-methoxypropyl)-2-methylbenzene
CID 126691657
1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
CID 155000329
2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
CID 178183376
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
6-(3-methoxypropyl)-3-methyl-1H-indole
CID 174517880

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene?
The IUPAC name of 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene (CID 170966685) is 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene.
What is the SMILES notation for 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene?
The canonical SMILES for 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene is COCCCc1ccc(C)c(OCC(C)(C)COCC(C)(C)COC)c1.
What is the InChIKey of 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene?
The InChIKey is GQDBIPPIFHNVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-18-10-11-19(9-8-12-23-6)13-20(18)26-17-22(4,5)16-25-15-21(2,3)14-24-7/h10-11,13H,8-9,12,14-17H2,1-7H3.
What are the key properties of 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene?
2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene has a molecular weight of 366.54 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]-4-(3-methoxypropyl)-1-methylbenzene is sourced from PubChem (CID 170966685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).