CID 87241923

C27H48AlO5 — CID 87241923

IUPAC—
SMILESCC(C)C[Al]CC(C)C.CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
InChIInChI=1S/C19H30O5.2C4H9.Al/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;2*1-4(2)3;/h12-13H,3-11,14-15H2,1-2H3;2*4H,1H2,2-3H3;
InChIKeyTUBPIQPRAQLXEO-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.56
Rot. Bonds17

About CID 87241923

CID 87241923 (PubChem CID 87241923) has the molecular formula C27H48AlO5 and a molecular weight of 479.66 g/mol.

Molecular Properties

Compound NameCID 87241923
PubChem CID87241923
Molecular FormulaC27H48AlO5
Molecular Weight479.66 g/mol
Exact Mass479.33
IUPAC Name—
SMILESCC(C)C[Al]CC(C)C.CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
InChIInChI=1S/C19H30O5.2C4H9.Al/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;2*1-4(2)3;/h12-13H,3-11,14-15H2,1-2H3;2*4H,1H2,2-3H3;
InChIKeyTUBPIQPRAQLXEO-UHFFFAOYSA-N
XLogP6.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;niobium
CID 87087523
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;tungsten
CID 87115513
lithium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride
CID 172997576
magnesium;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;hydride;hydrochloride
CID 173191219
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethanol
CID 68583308
CID 88614364
CID 88614364
magnesium;butane;5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethane
CID 87330887
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;2,3,4,5,6-pentachlorophenol;phosphane
CID 88711288
5-(propoxymethyl)-6-propyl-1,3-benzodioxole
CID 91665385
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 131714245
7-(2-butoxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260155
4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
CID 135213419

Frequently Asked Questions

What is the IUPAC name of CID 87241923?
The IUPAC name of CID 87241923 (CID 87241923) is not available.
What is the SMILES notation for CID 87241923?
The canonical SMILES for CID 87241923 is CC(C)C[Al]CC(C)C.CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.
What is the InChIKey of CID 87241923?
The InChIKey is TUBPIQPRAQLXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.2C4H9.Al/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2;2*1-4(2)3;/h12-13H,3-11,14-15H2,1-2H3;2*4H,1H2,2-3H3;.
What are the key properties of CID 87241923?
CID 87241923 has a molecular weight of 479.66 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87241923 is sourced from PubChem (CID 87241923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).