1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene

C33H50O3 — CID 59265617

IUPAC1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene
SMILESCCC1CCC(c2ccc(OCCCCOCCCCCCOc3ccc(C)cc3C)c(C)c2)CC1
InChIInChI=1S/C33H50O3/c1-5-29-13-15-30(16-14-29)31-17-19-33(28(4)25-31)36-23-11-10-21-34-20-8-6-7-9-22-35-32-18-12-26(2)24-27(32)3/h12,17-19,24-25,29-30H,5-11,13-16,20-23H2,1-4H3
InChIKeyKLGRCJSSCYFVKJ-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.11
Rot. Bonds16

About 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene

1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene (PubChem CID 59265617) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene.

Molecular Properties

Compound Name1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene
PubChem CID59265617
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene
SMILESCCC1CCC(c2ccc(OCCCCOCCCCCCOc3ccc(C)cc3C)c(C)c2)CC1
InChIInChI=1S/C33H50O3/c1-5-29-13-15-30(16-14-29)31-17-19-33(28(4)25-31)36-23-11-10-21-34-20-8-6-7-9-22-35-32-18-12-26(2)24-27(32)3/h12,17-19,24-25,29-30H,5-11,13-16,20-23H2,1-4H3
InChIKeyKLGRCJSSCYFVKJ-UHFFFAOYSA-N
XLogP9.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene;(4-ethylcyclohexyl) 3-[4-(4-methylphenyl)phenyl]propanoate;1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 91279991
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1-(2-ethoxyethoxy)-2,4-dimethylbenzene
CID 60644510
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
4-(2,4-dimethylphenoxy)-N-ethylbutan-1-amine
CID 62452410
4-(2,4-dimethylphenoxy)-N,N-diethylbutan-1-amine
CID 2057942
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
2,3-difluoro-1-[2-[4-(3-fluoro-4-hexoxyphenyl)cyclohexyl]ethyl]-4-methylbenzene
CID 58141552

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene?
The IUPAC name of 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene (CID 59265617) is 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene.
What is the SMILES notation for 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene?
The canonical SMILES for 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene is CCC1CCC(c2ccc(OCCCCOCCCCCCOc3ccc(C)cc3C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene?
The InChIKey is KLGRCJSSCYFVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3/c1-5-29-13-15-30(16-14-29)31-17-19-33(28(4)25-31)36-23-11-10-21-34-20-8-6-7-9-22-35-32-18-12-26(2)24-27(32)3/h12,17-19,24-25,29-30H,5-11,13-16,20-23H2,1-4H3.
What are the key properties of 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene?
1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene has a molecular weight of 494.76 g/mol, XLogP of 9.11, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene is sourced from PubChem (CID 59265617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).