tris(cyclododecane);bis(2-methylprop-2-enoate)

C44H82O4-2 — CID 22328247

IUPACtris(cyclododecane);bis(2-methylprop-2-enoate)
SMILESC1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)[O-].C=C(C)C(=O)[O-]
InChIInChI=1S/3C12H24.2C4H6O2/c3*1-2-4-6-8-10-12-11-9-7-5-3-1;2*1-3(2)4(5)6/h3*1-12H2;2*1H2,2H3,(H,5,6)/p-2
InChIKeyUMHCZQSRARRXEJ-UHFFFAOYSA-L
MW675.14 g/mol
LogP12.67
Rot. Bonds2

About tris(cyclododecane);bis(2-methylprop-2-enoate)

tris(cyclododecane);bis(2-methylprop-2-enoate) (PubChem CID 22328247) has the molecular formula C44H82O4-2 and a molecular weight of 675.14 g/mol. Its IUPAC name is tris(cyclododecane);bis(2-methylprop-2-enoate).

Molecular Properties

Compound Nametris(cyclododecane);bis(2-methylprop-2-enoate)
PubChem CID22328247
Molecular FormulaC44H82O4-2
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Nametris(cyclododecane);bis(2-methylprop-2-enoate)
SMILESC1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)[O-].C=C(C)C(=O)[O-]
InChIInChI=1S/3C12H24.2C4H6O2/c3*1-2-4-6-8-10-12-11-9-7-5-3-1;2*1-3(2)4(5)6/h3*1-12H2;2*1H2,2H3,(H,5,6)/p-2
InChIKeyUMHCZQSRARRXEJ-UHFFFAOYSA-L
XLogP12.67
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoate
CID 19005746
hexakis(2-methylprop-2-enoate);molybdenum
CID 173015670
gadolinium(3+);tris(2-methylprop-2-enoate)
CID 162156326
bis(2-methylprop-2-enoate);samarium
CID 175299700
sodium;ethene;2-methylprop-2-enoate
CID 23688925
calcium;2-methylprop-2-enoate;chloride
CID 174912380
chromium(3+);2-methylprop-2-enoate;chloride
CID 19738661
CID 159432817
CID 159432817
2-methylprop-2-enoate;trifluoromethane
CID 158491697
potassium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 23715908
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
sodium;ethene;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159840606

Frequently Asked Questions

What is the IUPAC name of tris(cyclododecane);bis(2-methylprop-2-enoate)?
The IUPAC name of tris(cyclododecane);bis(2-methylprop-2-enoate) (CID 22328247) is tris(cyclododecane);bis(2-methylprop-2-enoate).
What is the SMILES notation for tris(cyclododecane);bis(2-methylprop-2-enoate)?
The canonical SMILES for tris(cyclododecane);bis(2-methylprop-2-enoate) is C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].
What is the InChIKey of tris(cyclododecane);bis(2-methylprop-2-enoate)?
The InChIKey is UMHCZQSRARRXEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H24.2C4H6O2/c3*1-2-4-6-8-10-12-11-9-7-5-3-1;2*1-3(2)4(5)6/h3*1-12H2;2*1H2,2H3,(H,5,6)/p-2.
What are the key properties of tris(cyclododecane);bis(2-methylprop-2-enoate)?
tris(cyclododecane);bis(2-methylprop-2-enoate) has a molecular weight of 675.14 g/mol, XLogP of 12.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclododecane);bis(2-methylprop-2-enoate) is sourced from PubChem (CID 22328247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).