CID 173079195

C18H30AlO9 — CID 173079195

IUPAC—
SMILESCCCC(=O)OC(C)=O.CCCC(=O)OC(C)=O.CCCC(=O)OC(C)=O.[Al]
InChIInChI=1S/3C6H10O3.Al/c3*1-3-4-6(8)9-5(2)7;/h3*3-4H2,1-2H3;
InChIKeyXTVSOBLGIWSKTR-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.25
Rot. Bonds6

About CID 173079195

CID 173079195 (PubChem CID 173079195) has the molecular formula C18H30AlO9 and a molecular weight of 417.41 g/mol.

Molecular Properties

Compound NameCID 173079195
PubChem CID173079195
Molecular FormulaC18H30AlO9
Molecular Weight417.41 g/mol
Exact Mass417.17
IUPAC Name—
SMILESCCCC(=O)OC(C)=O.CCCC(=O)OC(C)=O.CCCC(=O)OC(C)=O.[Al]
InChIInChI=1S/3C6H10O3.Al/c3*1-3-4-6(8)9-5(2)7;/h3*3-4H2,1-2H3;
InChIKeyXTVSOBLGIWSKTR-UHFFFAOYSA-N
XLogP2.25
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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dipotassium;acetyl octadecanoate;hydride
CID 174377662
acetyl propanoate;copper
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acetyl propanoate;cobalt
CID 88660334
acetyl 4-acetyl-5-oxooctanoate
CID 57286912
sodium;acetyl octanoate;cobalt;hydride
CID 174292734
2-methylprop-2-enoyl butanoate
CID 19018301
3-aminopropanoyl butanoate
CID 175598137
2-methylprop-2-enoyl butanoate;zirconium
CID 87105460

Frequently Asked Questions

What is the IUPAC name of CID 173079195?
The IUPAC name of CID 173079195 (CID 173079195) is not available.
What is the SMILES notation for CID 173079195?
The canonical SMILES for CID 173079195 is CCCC(=O)OC(C)=O.CCCC(=O)OC(C)=O.CCCC(=O)OC(C)=O.[Al].
What is the InChIKey of CID 173079195?
The InChIKey is XTVSOBLGIWSKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H10O3.Al/c3*1-3-4-6(8)9-5(2)7;/h3*3-4H2,1-2H3;.
What are the key properties of CID 173079195?
CID 173079195 has a molecular weight of 417.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173079195 is sourced from PubChem (CID 173079195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).