bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)

C46H88O6 — CID 22328266

IUPACbis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCCC1
InChIInChI=1S/C14H28O2.2C12H24.2C4H6O2/c15-12-14(13-16)10-8-6-4-2-1-3-5-7-9-11-14;2*1-2-4-6-8-10-12-11-9-7-5-3-1;2*1-3(2)4(5)6/h15-16H,1-13H2;2*1-12H2;2*1H2,2H3,(H,5,6)
InChIKeyKDYWDNJPTYBQGK-UHFFFAOYSA-N
MW737.20 g/mol
LogP13.92
Rot. Bonds4

About bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)

bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid) (PubChem CID 22328266) has the molecular formula C46H88O6 and a molecular weight of 737.20 g/mol. Its IUPAC name is bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namebis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)
PubChem CID22328266
Molecular FormulaC46H88O6
Molecular Weight737.20 g/mol
Exact Mass736.66
IUPAC Namebis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCCC1
InChIInChI=1S/C14H28O2.2C12H24.2C4H6O2/c15-12-14(13-16)10-8-6-4-2-1-3-5-7-9-11-14;2*1-2-4-6-8-10-12-11-9-7-5-3-1;2*1-3(2)4(5)6/h15-16H,1-13H2;2*1-12H2;2*1H2,2H3,(H,5,6)
InChIKeyKDYWDNJPTYBQGK-UHFFFAOYSA-N
XLogP13.92
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.20
LogP ≤ 513.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid) (CID 22328266) is bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid) is C1CCCCCCCCCCC1.C1CCCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCCC1.
What is the InChIKey of bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is KDYWDNJPTYBQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.2C12H24.2C4H6O2/c15-12-14(13-16)10-8-6-4-2-1-3-5-7-9-11-14;2*1-2-4-6-8-10-12-11-9-7-5-3-1;2*1-3(2)4(5)6/h15-16H,1-13H2;2*1-12H2;2*1H2,2H3,(H,5,6).
What are the key properties of bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)?
bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 737.20 g/mol, XLogP of 13.92, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 22328266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).