1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene

C34H46O3 — CID 151715132

IUPAC1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene
SMILESCCCCCCCCC(CCC)C(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1
InChIInChI=1S/C34H46O3/c1-6-8-9-10-11-12-14-30(13-7-2)34(35-31-21-15-27(3)16-22-31,36-32-23-17-28(4)18-24-32)37-33-25-19-29(5)20-26-33/h15-26,30H,6-14H2,1-5H3
InChIKeyRHJWTJJHGYMGIV-UHFFFAOYSA-N
MW502.74 g/mol
LogP9.97
Rot. Bonds16

About 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene

1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene (PubChem CID 151715132) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene.

Molecular Properties

Compound Name1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene
PubChem CID151715132
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Name1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene
SMILESCCCCCCCCC(CCC)C(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1
InChIInChI=1S/C34H46O3/c1-6-8-9-10-11-12-14-30(13-7-2)34(35-31-21-15-27(3)16-22-31,36-32-23-17-28(4)18-24-32)37-33-25-19-29(5)20-26-33/h15-26,30H,6-14H2,1-5H3
InChIKeyRHJWTJJHGYMGIV-UHFFFAOYSA-N
XLogP9.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 59.97
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

1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1-[4-(4-methylphenyl)phenoxy]decan-1-ol
CID 175704689
dodecyl-tris(4-methylphenyl)phosphanium
CID 22556424
6-(trimethoxymethyl)tridecane
CID 151806345
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
(2-ethenyl-1,1-diphenoxydecoxy)benzene
CID 150684790
butan-1-amine;4-(trimethoxymethyl)dodecane
CID 159368257
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1-(4-methylphenyl)nonan-3-ylhydrazine
CID 105293919

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene?
The IUPAC name of 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene (CID 151715132) is 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene.
What is the SMILES notation for 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene?
The canonical SMILES for 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene is CCCCCCCCC(CCC)C(Oc1ccc(C)cc1)(Oc1ccc(C)cc1)Oc1ccc(C)cc1.
What is the InChIKey of 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene?
The InChIKey is RHJWTJJHGYMGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O3/c1-6-8-9-10-11-12-14-30(13-7-2)34(35-31-21-15-27(3)16-22-31,36-32-23-17-28(4)18-24-32)37-33-25-19-29(5)20-26-33/h15-26,30H,6-14H2,1-5H3.
What are the key properties of 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene?
1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene has a molecular weight of 502.74 g/mol, XLogP of 9.97, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(4-methylphenoxy)-2-propyldecoxy]-4-methylbenzene is sourced from PubChem (CID 151715132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).