1-butyl-3,5-di(octacosoxy)benzene

C66H126O2 — CID 91381222

IUPAC1-butyl-3,5-di(octacosoxy)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C66H126O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-67-65-61-64(58-9-6-3)62-66(63-65)68-60-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h61-63H,4-60H2,1-3H3
InChIKeyIZLXGRZCMJRYSK-UHFFFAOYSA-N
MW951.73 g/mol
LogP24.11
Rot. Bonds59

About 1-butyl-3,5-di(octacosoxy)benzene

1-butyl-3,5-di(octacosoxy)benzene (PubChem CID 91381222) has the molecular formula C66H126O2 and a molecular weight of 951.73 g/mol. Its IUPAC name is 1-butyl-3,5-di(octacosoxy)benzene.

Molecular Properties

Compound Name1-butyl-3,5-di(octacosoxy)benzene
PubChem CID91381222
Molecular FormulaC66H126O2
Molecular Weight951.73 g/mol
Exact Mass950.98
IUPAC Name1-butyl-3,5-di(octacosoxy)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C66H126O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-67-65-61-64(58-9-6-3)62-66(63-65)68-60-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h61-63H,4-60H2,1-3H3
InChIKeyIZLXGRZCMJRYSK-UHFFFAOYSA-N
XLogP24.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds59
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.73
LogP ≤ 524.11
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

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CID 91325989
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CID 69306580
(3,5-dipentoxyphenyl)methanol
CID 121005447
(3-butoxy-5-butylphenyl)methanol
CID 118269486
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol
CID 162478349
3-[3-(3-amino-3-oxopropoxy)-5-butylphenoxy]propanamide
CID 21019528
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
CID 176949233
1,3,5-tributoxybenzene
CID 15933337
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-di(octacosoxy)benzene?
The IUPAC name of 1-butyl-3,5-di(octacosoxy)benzene (CID 91381222) is 1-butyl-3,5-di(octacosoxy)benzene.
What is the SMILES notation for 1-butyl-3,5-di(octacosoxy)benzene?
The canonical SMILES for 1-butyl-3,5-di(octacosoxy)benzene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-butyl-3,5-di(octacosoxy)benzene?
The InChIKey is IZLXGRZCMJRYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H126O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-67-65-61-64(58-9-6-3)62-66(63-65)68-60-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h61-63H,4-60H2,1-3H3.
What are the key properties of 1-butyl-3,5-di(octacosoxy)benzene?
1-butyl-3,5-di(octacosoxy)benzene has a molecular weight of 951.73 g/mol, XLogP of 24.11, 59 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-di(octacosoxy)benzene is sourced from PubChem (CID 91381222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).