cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)

C32H60O5 — CID 68945301

IUPACcycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCC(C2CCCCCCCCCC2)CCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.COC
InChIInChI=1S/C22H42.2C4H6O2.C2H6O/c1-2-6-10-14-18-21(17-13-9-5-1)22-19-15-11-7-3-4-8-12-16-20-22;2*1-3(2)4(5)6;1-3-2/h21-22H,1-20H2;2*1H2,2H3,(H,5,6);1-2H3
InChIKeyNDPBBWYPUCXQRS-UHFFFAOYSA-N
MW524.83 g/mol
LogP9.60
Rot. Bonds3

About cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)

cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid) (PubChem CID 68945301) has the molecular formula C32H60O5 and a molecular weight of 524.83 g/mol. Its IUPAC name is cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namecycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)
PubChem CID68945301
Molecular FormulaC32H60O5
Molecular Weight524.83 g/mol
Exact Mass524.44
IUPAC Namecycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCC(C2CCCCCCCCCC2)CCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.COC
InChIInChI=1S/C22H42.2C4H6O2.C2H6O/c1-2-6-10-14-18-21(17-13-9-5-1)22-19-15-11-7-3-4-8-12-16-20-22;2*1-3(2)4(5)6;1-3-2/h21-22H,1-20H2;2*1H2,2H3,(H,5,6);1-2H3
InChIKeyNDPBBWYPUCXQRS-UHFFFAOYSA-N
XLogP9.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)?
The IUPAC name of cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid) (CID 68945301) is cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid) is C1CCCCCC(C2CCCCCCCCCC2)CCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.COC.
What is the InChIKey of cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)?
The InChIKey is NDPBBWYPUCXQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42.2C4H6O2.C2H6O/c1-2-6-10-14-18-21(17-13-9-5-1)22-19-15-11-7-3-4-8-12-16-20-22;2*1-3(2)4(5)6;1-3-2/h21-22H,1-20H2;2*1H2,2H3,(H,5,6);1-2H3.
What are the key properties of cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid)?
cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid) has a molecular weight of 524.83 g/mol, XLogP of 9.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloundecylcycloundecane;methoxymethane;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 68945301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).