1,4-di(pentacontoxy)benzene

C106H206O2 — CID 88721659

IUPAC1,4-di(pentacontoxy)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C106H206O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-103-107-105-99-101-106(102-100-105)108-104-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h99-102H,3-98,103-104H2,1-2H3
InChIKeyJSLHONXPAIKPFJ-UHFFFAOYSA-N
MW1512.81 g/mol
LogP39.93
Rot. Bonds100

About 1,4-di(pentacontoxy)benzene

1,4-di(pentacontoxy)benzene (PubChem CID 88721659) has the molecular formula C106H206O2 and a molecular weight of 1512.81 g/mol. Its IUPAC name is 1,4-di(pentacontoxy)benzene.

Molecular Properties

Compound Name1,4-di(pentacontoxy)benzene
PubChem CID88721659
Molecular FormulaC106H206O2
Molecular Weight1512.81 g/mol
Exact Mass1511.60
IUPAC Name1,4-di(pentacontoxy)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C106H206O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-103-107-105-99-101-106(102-100-105)108-104-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h99-102H,3-98,103-104H2,1-2H3
InChIKeyJSLHONXPAIKPFJ-UHFFFAOYSA-N
XLogP39.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds100
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001512.81
LogP ≤ 539.93
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

1,4-di(tetradecoxy)benzene
CID 57023723
1,4-dipentoxybenzene
CID 18314717
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-octadecoxyphenol
CID 22179059
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
pentoxybenzene;undecane
CID 174778179
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of 1,4-di(pentacontoxy)benzene?
The IUPAC name of 1,4-di(pentacontoxy)benzene (CID 88721659) is 1,4-di(pentacontoxy)benzene.
What is the SMILES notation for 1,4-di(pentacontoxy)benzene?
The canonical SMILES for 1,4-di(pentacontoxy)benzene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 1,4-di(pentacontoxy)benzene?
The InChIKey is JSLHONXPAIKPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H206O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-103-107-105-99-101-106(102-100-105)108-104-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h99-102H,3-98,103-104H2,1-2H3.
What are the key properties of 1,4-di(pentacontoxy)benzene?
1,4-di(pentacontoxy)benzene has a molecular weight of 1512.81 g/mol, XLogP of 39.93, 100 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(pentacontoxy)benzene is sourced from PubChem (CID 88721659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).