tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate

C54H104O3 — CID 70385774

IUPACtris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate
SMILESC1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)OCC1(CO)CCCCCCCCCCC1
InChIInChI=1S/C18H32O3.3C12H24/c1-16(2)17(20)21-15-18(14-19)12-10-8-6-4-3-5-7-9-11-13-18;3*1-2-4-6-8-10-12-11-9-7-5-3-1/h19H,1,3-15H2,2H3;3*1-12H2
InChIKeyLKAKWTPRVFEUQH-UHFFFAOYSA-N
MW801.42 g/mol
LogP18.43
Rot. Bonds4

About tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate

tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate (PubChem CID 70385774) has the molecular formula C54H104O3 and a molecular weight of 801.42 g/mol. Its IUPAC name is tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nametris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate
PubChem CID70385774
Molecular FormulaC54H104O3
Molecular Weight801.42 g/mol
Exact Mass800.80
IUPAC Nametris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate
SMILESC1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)OCC1(CO)CCCCCCCCCCC1
InChIInChI=1S/C18H32O3.3C12H24/c1-16(2)17(20)21-15-18(14-19)12-10-8-6-4-3-5-7-9-11-13-18;3*1-2-4-6-8-10-12-11-9-7-5-3-1/h19H,1,3-15H2,2H3;3*1-12H2
InChIKeyLKAKWTPRVFEUQH-UHFFFAOYSA-N
XLogP18.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.42
LogP ≤ 518.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)
CID 158295547
bis(cyclodecane);[1-[[3-hydroxy-2-(2-methylprop-2-enoyloxy)propoxy]methyl]cyclodecyl]methyl 2-methylprop-2-enoate
CID 67375105
2-[1-(2-hydroxyethyl)cyclodecyl]ethyl 2-methylprop-2-enoate
CID 66606377
[1-(hydroxymethyl)cyclohexyl]methyl 2-ethylbutanoate
CID 151792785
[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 68781991
2-[1-(1-hydroxypropan-2-yl)cyclohexyl]propyl 2-methylprop-2-enoate
CID 22712620
1-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
CID 141441045
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144
[2-oxo-2-(1-prop-1-en-2-ylcyclohexyl)oxyethyl] 2-methylprop-2-enoate
CID 159618515
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
[8-(hydroxymethyl)spiro[4.5]decan-8-yl]methanol;bis(2-methylprop-2-enoic acid)
CID 162254811

Frequently Asked Questions

What is the IUPAC name of tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate?
The IUPAC name of tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate (CID 70385774) is tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate is C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)OCC1(CO)CCCCCCCCCCC1.
What is the InChIKey of tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate?
The InChIKey is LKAKWTPRVFEUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3.3C12H24/c1-16(2)17(20)21-15-18(14-19)12-10-8-6-4-3-5-7-9-11-13-18;3*1-2-4-6-8-10-12-11-9-7-5-3-1/h19H,1,3-15H2,2H3;3*1-12H2.
What are the key properties of tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate?
tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate has a molecular weight of 801.42 g/mol, XLogP of 18.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 70385774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).