[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)

C26H46O6 — CID 68920730

IUPAC[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC1CCCCCCC1(CO)C1CCCCCCC1
InChIInChI=1S/C18H34O2.2C4H6O2/c19-14-17-12-8-4-5-9-13-18(17,15-20)16-10-6-2-1-3-7-11-16;2*1-3(2)4(5)6/h16-17,19-20H,1-15H2;2*1H2,2H3,(H,5,6)
InChIKeyUFQPKBIMYYGOCD-UHFFFAOYSA-N
MW454.65 g/mol
LogP5.58
Rot. Bonds5

About [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)

[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid) (PubChem CID 68920730) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)
PubChem CID68920730
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC1CCCCCCC1(CO)C1CCCCCCC1
InChIInChI=1S/C18H34O2.2C4H6O2/c19-14-17-12-8-4-5-9-13-18(17,15-20)16-10-6-2-1-3-7-11-16;2*1-3(2)4(5)6/h16-17,19-20H,1-15H2;2*1H2,2H3,(H,5,6)
InChIKeyUFQPKBIMYYGOCD-UHFFFAOYSA-N
XLogP5.58
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.58
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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Related Compounds

2-Methyloctane-1,8-diol;bis(2-methylprop-2-enoic acid)
CID 53447003
Bis(cyclotetradecane);[1-(hydroxymethyl)cyclotetradecyl]methanol;bis(2-methylprop-2-enoic acid)
CID 22328239
Bis(cycloundecane);[1-(hydroxymethyl)cycloundecyl]methanol;bis(2-methylprop-2-enoic acid)
CID 22328243
Bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)
CID 22328266
3-(Hydroxymethyl)nonane-1,9-diol;tris(2-methylprop-2-enoic acid)
CID 23046621
3-(Hydroxymethyl)nonane-1,9-diol;2-methylprop-2-enoic acid
CID 23046625
2-Cyclopentyl-2-ethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 67708962
2-Cyclohexyl-2-ethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 67708965
2-Cyclopentyl-2-propylpropane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 67708971
2-Cyclohexyl-2-propylpropane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 67708990
2-Cyclohexyl-2-propan-2-ylpropane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 67708991
2-Cyclopentyl-2-propan-2-ylpropane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 67709004

Frequently Asked Questions

What is the IUPAC name of [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid) (CID 68920730) is [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1CCCCCCC1(CO)C1CCCCCCC1.
What is the InChIKey of [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is UFQPKBIMYYGOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.2C4H6O2/c19-14-17-12-8-4-5-9-13-18(17,15-20)16-10-6-2-1-3-7-11-16;2*1-3(2)4(5)6/h16-17,19-20H,1-15H2;2*1H2,2H3,(H,5,6).
What are the key properties of [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)?
[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 454.65 g/mol, XLogP of 5.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 68920730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).