[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

[8-(hydroxymethyl)spiro[4.5]decan-8-yl]methanol;bis(2-methylprop-2-enoic acid)
CID 162254811
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CID 175865144
[1-[1-(hydroxymethyl)cycloundecyl]cycloundecyl]methanol
CID 22328250
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
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CID 70385774
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CID 132889909
tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
CID 66920512
cyclobutane;methoxymethane;bis(2-methylprop-2-enoic acid)
CID 68948425
(1-ethylcycloheptyl)methanol
CID 56982411
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
butanoic acid;[1-(hydroxymethyl)cyclohexyl]methanol
CID 67588053
[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)
CID 68920730

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).