1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

C27H46O2 — CID 123451999

IUPAC1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESCC(C)OC(Oc1ccc(C(CC(C)(C)C)C(C)(C)C)cc1)C1(C)CCCCC1
InChIInChI=1S/C27H46O2/c1-20(2)28-24(27(9)17-11-10-12-18-27)29-22-15-13-21(14-16-22)23(26(6,7)8)19-25(3,4)5/h13-16,20,23-24H,10-12,17-19H2,1-9H3
InChIKeyCYSATLIUUJKCNW-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.35
Rot. Bonds7

About 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (PubChem CID 123451999) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
PubChem CID123451999
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESCC(C)OC(Oc1ccc(C(CC(C)(C)C)C(C)(C)C)cc1)C1(C)CCCCC1
InChIInChI=1S/C27H46O2/c1-20(2)28-24(27(9)17-11-10-12-18-27)29-22-15-13-21(14-16-22)23(26(6,7)8)19-25(3,4)5/h13-16,20,23-24H,10-12,17-19H2,1-9H3
InChIKeyCYSATLIUUJKCNW-UHFFFAOYSA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123863336
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
CID 123755292
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737
1-butan-2-yl-4-(3,3-dimethyl-1-propan-2-yloxybutoxy)benzene;1-butan-2-yl-4-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
CID 162002515
1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene
CID 89398679
1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123388037
[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol
CID 123635954
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
1-(2-methoxy-3-methylbutoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123795245

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The IUPAC name of 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (CID 123451999) is 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.
What is the SMILES notation for 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The canonical SMILES for 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is CC(C)OC(Oc1ccc(C(CC(C)(C)C)C(C)(C)C)cc1)C1(C)CCCCC1.
What is the InChIKey of 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The InChIKey is CYSATLIUUJKCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-20(2)28-24(27(9)17-11-10-12-18-27)29-22-15-13-21(14-16-22)23(26(6,7)8)19-25(3,4)5/h13-16,20,23-24H,10-12,17-19H2,1-9H3.
What are the key properties of 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?
1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene has a molecular weight of 402.66 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is sourced from PubChem (CID 123451999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).