1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene

C64H122O4 — CID 156682474

IUPAC1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COCCCCOc1ccc(OCCCCOCC(CCCCCCCCCC)CCCCCCCCCCCC)c(CC)c1
InChIInChI=1S/C64H122O4/c1-6-11-15-19-23-27-29-33-37-41-49-60(47-39-35-31-25-21-17-13-8-3)58-65-53-43-45-55-67-63-51-52-64(62(10-5)57-63)68-56-46-44-54-66-59-61(48-40-36-32-26-22-18-14-9-4)50-42-38-34-30-28-24-20-16-12-7-2/h51-52,57,60-61H,6-50,53-56,58-59H2,1-5H3
InChIKeyZIISGAACKMZTHV-UHFFFAOYSA-N
MW955.68 g/mol
LogP21.52
Rot. Bonds57

About 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene

1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene (PubChem CID 156682474) has the molecular formula C64H122O4 and a molecular weight of 955.68 g/mol. Its IUPAC name is 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene.

Molecular Properties

Compound Name1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene
PubChem CID156682474
Molecular FormulaC64H122O4
Molecular Weight955.68 g/mol
Exact Mass954.93
IUPAC Name1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COCCCCOc1ccc(OCCCCOCC(CCCCCCCCCC)CCCCCCCCCCCC)c(CC)c1
InChIInChI=1S/C64H122O4/c1-6-11-15-19-23-27-29-33-37-41-49-60(47-39-35-31-25-21-17-13-8-3)58-65-53-43-45-55-67-63-51-52-64(62(10-5)57-63)68-56-46-44-54-66-59-61(48-40-36-32-26-22-18-14-9-4)50-42-38-34-30-28-24-20-16-12-7-2/h51-52,57,60-61H,6-50,53-56,58-59H2,1-5H3
InChIKeyZIISGAACKMZTHV-UHFFFAOYSA-N
XLogP21.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds57
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.68
LogP ≤ 521.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(butoxymethyl)henicosane
CID 87840055
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
4-(butoxymethyl)nonane
CID 87066766
1,4-dimethoxy-2-(2-octadecylicosyl)benzene
CID 19875610
5-(2-heptylnonoxy)-N,N-dimethylpentan-1-amine
CID 170054282
6-(2-butyloctoxy)hexanamide
CID 175423769
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene?
The IUPAC name of 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene (CID 156682474) is 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene.
What is the SMILES notation for 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene?
The canonical SMILES for 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene is CCCCCCCCCCCCC(CCCCCCCCCC)COCCCCOc1ccc(OCCCCOCC(CCCCCCCCCC)CCCCCCCCCCCC)c(CC)c1.
What is the InChIKey of 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene?
The InChIKey is ZIISGAACKMZTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H122O4/c1-6-11-15-19-23-27-29-33-37-41-49-60(47-39-35-31-25-21-17-13-8-3)58-65-53-43-45-55-67-63-51-52-64(62(10-5)57-63)68-56-46-44-54-66-59-61(48-40-36-32-26-22-18-14-9-4)50-42-38-34-30-28-24-20-16-12-7-2/h51-52,57,60-61H,6-50,53-56,58-59H2,1-5H3.
What are the key properties of 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene?
1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene has a molecular weight of 955.68 g/mol, XLogP of 21.52, 57 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene is sourced from PubChem (CID 156682474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).