CID 88614364

C35H64AlO5 — CID 88614364

IUPAC—
SMILESCCCCCCCC[Al]CCCCCCCC.CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
InChIInChI=1S/C19H30O5.2C8H17.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*1-3-5-7-8-6-4-2;/h12-13H,3-11,14-15H2,1-2H3;2*1,3-8H2,2H3;
InChIKeyCGGSMHYRYNLLBI-UHFFFAOYSA-N
MW591.87 g/mol
LogP9.97
Rot. Bonds27

About CID 88614364

CID 88614364 (PubChem CID 88614364) has the molecular formula C35H64AlO5 and a molecular weight of 591.87 g/mol.

Molecular Properties

Compound NameCID 88614364
PubChem CID88614364
Molecular FormulaC35H64AlO5
Molecular Weight591.87 g/mol
Exact Mass591.46
IUPAC Name—
SMILESCCCCCCCC[Al]CCCCCCCC.CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
InChIInChI=1S/C19H30O5.2C8H17.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*1-3-5-7-8-6-4-2;/h12-13H,3-11,14-15H2,1-2H3;2*1,3-8H2,2H3;
InChIKeyCGGSMHYRYNLLBI-UHFFFAOYSA-N
XLogP9.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.87
LogP ≤ 59.97
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 87241923
CID 87241923
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 88614364?
The IUPAC name of CID 88614364 (CID 88614364) is not available.
What is the SMILES notation for CID 88614364?
The canonical SMILES for CID 88614364 is CCCCCCCC[Al]CCCCCCCC.CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2.
What is the InChIKey of CID 88614364?
The InChIKey is CGGSMHYRYNLLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.2C8H17.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*1-3-5-7-8-6-4-2;/h12-13H,3-11,14-15H2,1-2H3;2*1,3-8H2,2H3;.
What are the key properties of CID 88614364?
CID 88614364 has a molecular weight of 591.87 g/mol, XLogP of 9.97, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88614364 is sourced from PubChem (CID 88614364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).