CID 66641444

C32H50AlO2 — CID 66641444

IUPAC—
SMILESCCCCCc1cccc(O[Al]Oc2cccc(CCCCC)c2CCCCC)c1CCCCC
InChIInChI=1S/2C16H26O.Al/c2*1-3-5-7-10-14-11-9-13-16(17)15(14)12-8-6-4-2;/h2*9,11,13,17H,3-8,10,12H2,1-2H3;/q;;+2/p-2
InChIKeyJPVBCZQCMVZLFD-UHFFFAOYSA-L
MW493.73 g/mol
LogP9.61
Rot. Bonds20

About CID 66641444

CID 66641444 (PubChem CID 66641444) has the molecular formula C32H50AlO2 and a molecular weight of 493.73 g/mol.

Molecular Properties

Compound NameCID 66641444
PubChem CID66641444
Molecular FormulaC32H50AlO2
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name—
SMILESCCCCCc1cccc(O[Al]Oc2cccc(CCCCC)c2CCCCC)c1CCCCC
InChIInChI=1S/2C16H26O.Al/c2*1-3-5-7-10-14-11-9-13-16(17)15(14)12-8-6-4-2;/h2*9,11,13,17H,3-8,10,12H2,1-2H3;/q;;+2/p-2
InChIKeyJPVBCZQCMVZLFD-UHFFFAOYSA-L
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 59.61
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-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
(2,3-dioctadecylphenyl) formate
CID 141322488
bis(2,3-dihexylphenyl) carbonate
CID 67179233
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
CID 173004407
CID 173004407
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591

Frequently Asked Questions

What is the IUPAC name of CID 66641444?
The IUPAC name of CID 66641444 (CID 66641444) is not available.
What is the SMILES notation for CID 66641444?
The canonical SMILES for CID 66641444 is CCCCCc1cccc(O[Al]Oc2cccc(CCCCC)c2CCCCC)c1CCCCC.
What is the InChIKey of CID 66641444?
The InChIKey is JPVBCZQCMVZLFD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H26O.Al/c2*1-3-5-7-10-14-11-9-13-16(17)15(14)12-8-6-4-2;/h2*9,11,13,17H,3-8,10,12H2,1-2H3;/q;;+2/p-2.
What are the key properties of CID 66641444?
CID 66641444 has a molecular weight of 493.73 g/mol, XLogP of 9.61, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66641444 is sourced from PubChem (CID 66641444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).