1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene

C25H42O2 — CID 144963476

IUPAC1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene
SMILESCCC(CC(C)C)c1ccc(OC(OCCC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C25H42O2/c1-6-22(18-19(2)3)23-12-14-24(15-13-23)27-25(20(4)5)26-17-16-21-10-8-7-9-11-21/h12-15,19-22,25H,6-11,16-18H2,1-5H3
InChIKeyMRTRBPNGKILQFL-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.57
Rot. Bonds11

About 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene

1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene (PubChem CID 144963476) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene
PubChem CID144963476
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene
SMILESCCC(CC(C)C)c1ccc(OC(OCCC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C25H42O2/c1-6-22(18-19(2)3)23-12-14-24(15-13-23)27-25(20(4)5)26-17-16-21-10-8-7-9-11-21/h12-15,19-22,25H,6-11,16-18H2,1-5H3
InChIKeyMRTRBPNGKILQFL-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethoxy-2-methylpropoxy)-4-(5-methylhexan-3-yl)benzene
CID 144963504
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(3,3-dimethylbutan-2-yl)benzene
CID 123347568
1-[1-(2-cyclohexylethoxy)ethoxy]-4-(2-methylhexan-3-yl)benzene
CID 123909741
4-[4-(4-tert-butylphenyl)-8-[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-6-(4-propan-2-yloxyphenyl)decan-2-yl]phenol
CID 20758424
1-(1-cyclohexylethoxy)-4-pentan-3-ylbenzene
CID 176831557
1-butan-2-yl-4-(2-cyclohexyl-1-ethoxyethoxy)benzene;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)-4-methyl-3-propan-2-ylpentoxy]benzene;1-butan-2-yl-4-[1-(2-cyclohexyloxyethoxy)-4-methyl-3-propan-2-ylpentoxy]benzene;1-butan-2-yl-4-(1-cyclohexyloxy-3-methylbutoxy)benzene;1-butan-2-yl-4-(1-ethoxy-2,2-dimethylpropoxy)benzene;1-butan-2-yl-4-(1-ethoxy-2-methylpropoxy)benzene
CID 159091065
1-[4-(2-cyclohexylethoxy)phenyl]propan-1-amine
CID 54793709
1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-ethylbenzene
CID 140648633
1-butan-2-yl-4-[1-[2-(4-cyclohexylphenyl)ethoxy]-2-methylpropoxy]benzene
CID 89343379
1-cyclohexyl-4-[2-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethoxy]benzene
CID 90780259

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene?
The IUPAC name of 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene (CID 144963476) is 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene.
What is the SMILES notation for 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene?
The canonical SMILES for 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene is CCC(CC(C)C)c1ccc(OC(OCCC2CCCCC2)C(C)C)cc1.
What is the InChIKey of 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene?
The InChIKey is MRTRBPNGKILQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-6-22(18-19(2)3)23-12-14-24(15-13-23)27-25(20(4)5)26-17-16-21-10-8-7-9-11-21/h12-15,19-22,25H,6-11,16-18H2,1-5H3.
What are the key properties of 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene?
1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene has a molecular weight of 374.61 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene is sourced from PubChem (CID 144963476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).