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

C28H50O6 — CID 158295547

IUPAC[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(C2(CO)CCCCCCCC2)CCCCCCCC1
InChIInChI=1S/C20H38O2.2C4H6O2/c21-17-19(13-9-5-1-2-6-10-14-19)20(18-22)15-11-7-3-4-8-12-16-20;2*1-3(2)4(5)6/h21-22H,1-18H2;2*1H2,2H3,(H,5,6)
InChIKeyGLWDNMDBYHGBFT-UHFFFAOYSA-N
MW482.70 g/mol
LogP6.51
Rot. Bonds5

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

[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid) (PubChem CID 158295547) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)
PubChem CID158295547
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(C2(CO)CCCCCCCC2)CCCCCCCC1
InChIInChI=1S/C20H38O2.2C4H6O2/c21-17-19(13-9-5-1-2-6-10-14-19)20(18-22)15-11-7-3-4-8-12-16-20;2*1-3(2)4(5)6/h21-22H,1-18H2;2*1H2,2H3,(H,5,6)
InChIKeyGLWDNMDBYHGBFT-UHFFFAOYSA-N
XLogP6.51
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 56.51
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(cyclodecane);[1-(hydroxymethyl)cyclodecyl]methanol;2-methylprop-2-enoic acid
CID 21903857
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(cyclodecane);[1-(hydroxymethyl)cyclodecyl]methanol;bis(2-methylprop-2-enoic acid)
CID 22328255
[1-[1-(2-Methylprop-2-enoyloxymethyl)cyclononyl]cyclononyl]methyl 2-methylprop-2-enoate
CID 22328263
Bis(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methanol;bis(2-methylprop-2-enoic acid)
CID 22328266
Bis(cycloheptane);[1-(hydroxymethyl)cycloheptyl]methanol;bis(2-methylprop-2-enoic acid)
CID 22328276
[10-(Hydroxymethyl)spiro[4.5]decan-10-yl]methanol;bis(2-methylprop-2-enoic acid)
CID 22328284
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-Butyl-2-ethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 53446192

Frequently Asked Questions

What is the IUPAC name of [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid) (CID 158295547) is [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.OCC1(C2(CO)CCCCCCCC2)CCCCCCCC1.
What is the InChIKey of [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is GLWDNMDBYHGBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.2C4H6O2/c21-17-19(13-9-5-1-2-6-10-14-19)20(18-22)15-11-7-3-4-8-12-16-20;2*1-3(2)4(5)6/h21-22H,1-18H2;2*1H2,2H3,(H,5,6).
What are the key properties of [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)?
[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 482.70 g/mol, XLogP of 6.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 158295547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).