bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)

C43H82O6 — CID 22328243

IUPACbis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCCCCCC1.C1CCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCC1
InChIInChI=1S/C13H26O2.2C11H22.2C4H6O2/c14-11-13(12-15)9-7-5-3-1-2-4-6-8-10-13;2*1-2-4-6-8-10-11-9-7-5-3-1;2*1-3(2)4(5)6/h14-15H,1-12H2;2*1-11H2;2*1H2,2H3,(H,5,6)
InChIKeyNVJKWMSBHYOWAZ-UHFFFAOYSA-N
MW695.12 g/mol
LogP12.75
Rot. Bonds4

About bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)

bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid) (PubChem CID 22328243) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namebis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)
PubChem CID22328243
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Namebis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCCCCCCC1.C1CCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCC1
InChIInChI=1S/C13H26O2.2C11H22.2C4H6O2/c14-11-13(12-15)9-7-5-3-1-2-4-6-8-10-13;2*1-2-4-6-8-10-11-9-7-5-3-1;2*1-3(2)4(5)6/h14-15H,1-12H2;2*1-11H2;2*1H2,2H3,(H,5,6)
InChIKeyNVJKWMSBHYOWAZ-UHFFFAOYSA-N
XLogP12.75
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 512.75
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(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid) (CID 22328243) is bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid) is C1CCCCCCCCCC1.C1CCCCCCCCCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(CO)CCCCCCCCCC1.
What is the InChIKey of bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is NVJKWMSBHYOWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.2C11H22.2C4H6O2/c14-11-13(12-15)9-7-5-3-1-2-4-6-8-10-13;2*1-2-4-6-8-10-11-9-7-5-3-1;2*1-3(2)4(5)6/h14-15H,1-12H2;2*1-11H2;2*1H2,2H3,(H,5,6).
What are the key properties of bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)?
bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 695.12 g/mol, XLogP of 12.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 22328243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).