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

C38H70 — CID 91192270

IUPAC1-butyl-3,5-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1cc(CCCC)cc(CCCCCCCCCCCCCC)c1
InChIInChI=1S/C38H70/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-37-33-36(30-9-6-3)34-38(35-37)32-29-27-25-23-21-19-17-15-13-11-8-5-2/h33-35H,4-32H2,1-3H3
InChIKeyGAFXTAGSJTWZCD-UHFFFAOYSA-N
MW526.98 g/mol
LogP13.52
Rot. Bonds29

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

1-butyl-3,5-di(tetradecyl)benzene (PubChem CID 91192270) has the molecular formula C38H70 and a molecular weight of 526.98 g/mol. Its IUPAC name is 1-butyl-3,5-di(tetradecyl)benzene.

Molecular Properties

Compound Name1-butyl-3,5-di(tetradecyl)benzene
PubChem CID91192270
Molecular FormulaC38H70
Molecular Weight526.98 g/mol
Exact Mass526.55
IUPAC Name1-butyl-3,5-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1cc(CCCC)cc(CCCCCCCCCCCCCC)c1
InChIInChI=1S/C38H70/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-37-33-36(30-9-6-3)34-38(35-37)32-29-27-25-23-21-19-17-15-13-11-8-5-2/h33-35H,4-32H2,1-3H3
InChIKeyGAFXTAGSJTWZCD-UHFFFAOYSA-N
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
(3,5-dihexylphenyl)methanamine
CID 174558763
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
1-butyl-4-nonylbenzene
CID 59545302
1,3-di(tetradecyl)benzene
CID 91053224
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
4-butyl-2,6-di(docosyl)pyridine
CID 91143668
1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
CID 101355748
(3,5-dioctylphenyl)-trimethylsilane
CID 156630407
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-di(tetradecyl)benzene?
The IUPAC name of 1-butyl-3,5-di(tetradecyl)benzene (CID 91192270) is 1-butyl-3,5-di(tetradecyl)benzene.
What is the SMILES notation for 1-butyl-3,5-di(tetradecyl)benzene?
The canonical SMILES for 1-butyl-3,5-di(tetradecyl)benzene is CCCCCCCCCCCCCCc1cc(CCCC)cc(CCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-butyl-3,5-di(tetradecyl)benzene?
The InChIKey is GAFXTAGSJTWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-37-33-36(30-9-6-3)34-38(35-37)32-29-27-25-23-21-19-17-15-13-11-8-5-2/h33-35H,4-32H2,1-3H3.
What are the key properties of 1-butyl-3,5-di(tetradecyl)benzene?
1-butyl-3,5-di(tetradecyl)benzene has a molecular weight of 526.98 g/mol, XLogP of 13.52, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-di(tetradecyl)benzene is sourced from PubChem (CID 91192270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).