1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene

C22H30O — CID 151976175

IUPAC1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene
SMILESCCc1ccc(-c2ccccc2OCCCC(CC)CC)cc1
InChIInChI=1S/C22H30O/c1-4-18(5-2)10-9-17-23-22-12-8-7-11-21(22)20-15-13-19(6-3)14-16-20/h7-8,11-16,18H,4-6,9-10,17H2,1-3H3
InChIKeyUBSBSYWADFCBNO-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.51
Rot. Bonds9

About 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene

1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene (PubChem CID 151976175) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene
PubChem CID151976175
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene
SMILESCCc1ccc(-c2ccccc2OCCCC(CC)CC)cc1
InChIInChI=1S/C22H30O/c1-4-18(5-2)10-9-17-23-22-12-8-7-11-21(22)20-15-13-19(6-3)14-16-20/h7-8,11-16,18H,4-6,9-10,17H2,1-3H3
InChIKeyUBSBSYWADFCBNO-UHFFFAOYSA-N
XLogP6.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Doxepin
CID 3158
Phenyltoloxamine
CID 7077
Sinequan
CID 667477
Carvacryl acetate
CID 80792
Xanthene
CID 7107
Thymyl methyl ether
CID 14104
Thymol acetate
CID 68252
2-Methylanisole
CID 33637
4-Methoxybiphenyl
CID 11943
Carvacryl methyl ether
CID 80790
(Z)-Doxepin
CID 667468
Dihydrobenzofuran
CID 10329

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene?
The IUPAC name of 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene (CID 151976175) is 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene.
What is the SMILES notation for 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene?
The canonical SMILES for 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene is CCc1ccc(-c2ccccc2OCCCC(CC)CC)cc1.
What is the InChIKey of 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene?
The InChIKey is UBSBSYWADFCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-4-18(5-2)10-9-17-23-22-12-8-7-11-21(22)20-15-13-19(6-3)14-16-20/h7-8,11-16,18H,4-6,9-10,17H2,1-3H3.
What are the key properties of 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene?
1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene has a molecular weight of 310.48 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(4-ethylhexoxy)phenyl]benzene is sourced from PubChem (CID 151976175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).