1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene

C44H74O2 — CID 100970451

IUPAC1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-45-43-35-31-41(32-36-43)42-33-37-44(38-34-42)46-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38H,3-30,39-40H2,1-2H3
InChIKeyBMYZMKKTPXJSRC-UHFFFAOYSA-N
MW635.07 g/mol
LogP15.07
Rot. Bonds33

About 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene

1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene (PubChem CID 100970451) has the molecular formula C44H74O2 and a molecular weight of 635.07 g/mol. Its IUPAC name is 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene.

Molecular Properties

Compound Name1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
PubChem CID100970451
Molecular FormulaC44H74O2
Molecular Weight635.07 g/mol
Exact Mass634.57
IUPAC Name1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-45-43-35-31-41(32-36-43)42-33-37-44(38-34-42)46-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38H,3-30,39-40H2,1-2H3
InChIKeyBMYZMKKTPXJSRC-UHFFFAOYSA-N
XLogP15.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
1-pentoxy-4-phenylbenzene
CID 7021155
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene?
The IUPAC name of 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene (CID 100970451) is 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene.
What is the SMILES notation for 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene?
The canonical SMILES for 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene is CCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene?
The InChIKey is BMYZMKKTPXJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-45-43-35-31-41(32-36-43)42-33-37-44(38-34-42)46-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38H,3-30,39-40H2,1-2H3.
What are the key properties of 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene?
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene has a molecular weight of 635.07 g/mol, XLogP of 15.07, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene is sourced from PubChem (CID 100970451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).