tris(cyclodecane);methanol;2-methylbut-2-enoic acid

C36H72O3 — CID 174470242

IUPACtris(cyclodecane);methanol;2-methylbut-2-enoic acid
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.C1CCCCCCCCC1.CC=C(C)C(=O)O.CO
InChIInChI=1S/3C10H20.C5H8O2.CH4O/c3*1-2-4-6-8-10-9-7-5-3-1;1-3-4(2)5(6)7;1-2/h3*1-10H2;3H,1-2H3,(H,6,7);2H,1H3
InChIKeyKDBFTKXXWVQCRB-UHFFFAOYSA-N
MW552.97 g/mol
LogP12.35
Rot. Bonds1

About tris(cyclodecane);methanol;2-methylbut-2-enoic acid

tris(cyclodecane);methanol;2-methylbut-2-enoic acid (PubChem CID 174470242) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is tris(cyclodecane);methanol;2-methylbut-2-enoic acid.

Molecular Properties

Compound Nametris(cyclodecane);methanol;2-methylbut-2-enoic acid
PubChem CID174470242
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Nametris(cyclodecane);methanol;2-methylbut-2-enoic acid
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.C1CCCCCCCCC1.CC=C(C)C(=O)O.CO
InChIInChI=1S/3C10H20.C5H8O2.CH4O/c3*1-2-4-6-8-10-9-7-5-3-1;1-3-4(2)5(6)7;1-2/h3*1-10H2;3H,1-2H3,(H,6,7);2H,1H3
InChIKeyKDBFTKXXWVQCRB-UHFFFAOYSA-N
XLogP12.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 512.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(cyclodecane);methanol;2-methylbut-2-enoic acid?
The IUPAC name of tris(cyclodecane);methanol;2-methylbut-2-enoic acid (CID 174470242) is tris(cyclodecane);methanol;2-methylbut-2-enoic acid.
What is the SMILES notation for tris(cyclodecane);methanol;2-methylbut-2-enoic acid?
The canonical SMILES for tris(cyclodecane);methanol;2-methylbut-2-enoic acid is C1CCCCCCCCC1.C1CCCCCCCCC1.C1CCCCCCCCC1.CC=C(C)C(=O)O.CO.
What is the InChIKey of tris(cyclodecane);methanol;2-methylbut-2-enoic acid?
The InChIKey is KDBFTKXXWVQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20.C5H8O2.CH4O/c3*1-2-4-6-8-10-9-7-5-3-1;1-3-4(2)5(6)7;1-2/h3*1-10H2;3H,1-2H3,(H,6,7);2H,1H3.
What are the key properties of tris(cyclodecane);methanol;2-methylbut-2-enoic acid?
tris(cyclodecane);methanol;2-methylbut-2-enoic acid has a molecular weight of 552.97 g/mol, XLogP of 12.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclodecane);methanol;2-methylbut-2-enoic acid is sourced from PubChem (CID 174470242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).