1-heptadecyl-2-(4-heptadecylphenoxy)benzene

C46H78O — CID 101292205

IUPAC1-heptadecyl-2-(4-heptadecylphenoxy)benzene
SMILESCCCCCCCCCCCCCCCCCc1ccc(Oc2ccccc2CCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C46H78O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-39-41-45(42-40-43)47-46-38-34-33-37-44(46)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-42H,3-32,35-36H2,1-2H3
InChIKeyAUKQQKDHNIFBJC-UHFFFAOYSA-N
MW647.13 g/mol
LogP16.31
Rot. Bonds34

About 1-heptadecyl-2-(4-heptadecylphenoxy)benzene

1-heptadecyl-2-(4-heptadecylphenoxy)benzene (PubChem CID 101292205) has the molecular formula C46H78O and a molecular weight of 647.13 g/mol. Its IUPAC name is 1-heptadecyl-2-(4-heptadecylphenoxy)benzene.

Molecular Properties

Compound Name1-heptadecyl-2-(4-heptadecylphenoxy)benzene
PubChem CID101292205
Molecular FormulaC46H78O
Molecular Weight647.13 g/mol
Exact Mass646.61
IUPAC Name1-heptadecyl-2-(4-heptadecylphenoxy)benzene
SMILESCCCCCCCCCCCCCCCCCc1ccc(Oc2ccccc2CCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C46H78O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-39-41-45(42-40-43)47-46-38-34-33-37-44(46)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-42H,3-32,35-36H2,1-2H3
InChIKeyAUKQQKDHNIFBJC-UHFFFAOYSA-N
XLogP16.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.13
LogP ≤ 516.31
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

1-pentadecyl-2-phenoxybenzene
CID 101290758
2-[2-(4-butylphenoxy)phenyl]ethanamine
CID 115493511
1,4-dihexadecyl-2-phenoxybenzene
CID 101292199
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(2-nonylphenoxy)-(4-nonylphenoxy)-oxophosphanium
CID 175829557
sodium 2-(4-dodecylphenoxy)benzenesulfonate
CID 23710651
disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
CID 159843124
1-methoxy-2-tetradecylbenzene
CID 69169530
ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
CID 67303058
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-2-(4-heptadecylphenoxy)benzene?
The IUPAC name of 1-heptadecyl-2-(4-heptadecylphenoxy)benzene (CID 101292205) is 1-heptadecyl-2-(4-heptadecylphenoxy)benzene.
What is the SMILES notation for 1-heptadecyl-2-(4-heptadecylphenoxy)benzene?
The canonical SMILES for 1-heptadecyl-2-(4-heptadecylphenoxy)benzene is CCCCCCCCCCCCCCCCCc1ccc(Oc2ccccc2CCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 1-heptadecyl-2-(4-heptadecylphenoxy)benzene?
The InChIKey is AUKQQKDHNIFBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-39-41-45(42-40-43)47-46-38-34-33-37-44(46)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-42H,3-32,35-36H2,1-2H3.
What are the key properties of 1-heptadecyl-2-(4-heptadecylphenoxy)benzene?
1-heptadecyl-2-(4-heptadecylphenoxy)benzene has a molecular weight of 647.13 g/mol, XLogP of 16.31, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-2-(4-heptadecylphenoxy)benzene is sourced from PubChem (CID 101292205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).