tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid

C39H76O8 — CID 66920512

IUPACtris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
SMILESC=CC(=O)O.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1
InChIInChI=1S/3C12H24O2.C3H4O2/c3*13-10-12(11-14)8-6-4-2-1-3-5-7-9-12;1-2-3(4)5/h3*13-14H,1-11H2;2H,1H2,(H,4,5)
InChIKeyBCKFYLVNCOISSO-UHFFFAOYSA-N
MW673.03 g/mol
LogP7.70
Rot. Bonds7

About tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid

tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid (PubChem CID 66920512) has the molecular formula C39H76O8 and a molecular weight of 673.03 g/mol. Its IUPAC name is tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid.

Molecular Properties

Compound Nametris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
PubChem CID66920512
Molecular FormulaC39H76O8
Molecular Weight673.03 g/mol
Exact Mass672.55
IUPAC Nametris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
SMILESC=CC(=O)O.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1
InChIInChI=1S/3C12H24O2.C3H4O2/c3*13-10-12(11-14)8-6-4-2-1-3-5-7-9-12;1-2-3(4)5/h3*13-14H,1-11H2;2H,1H2,(H,4,5)
InChIKeyBCKFYLVNCOISSO-UHFFFAOYSA-N
XLogP7.70
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 57.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenoxyethene;[1-(hydroxymethyl)cyclohexyl]methanol;prop-2-enoic acid
CID 174637814
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144
[1-[1-(hydroxymethyl)cycloundecyl]cycloundecyl]methanol
CID 22328250
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022
[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)
CID 158295547
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
butanoic acid;[1-(hydroxymethyl)cyclohexyl]methanol
CID 67588053
(E)-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobut-2-enoic acid
CID 103965499
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
1-butylcyclohexan-1-ol;prop-2-enoic acid
CID 146449698
4,4-bis(hydroxymethyl)cyclohexane-1,1-dicarboxylic acid;cyclohexane
CID 161164365
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate
CID 23675742

Frequently Asked Questions

What is the IUPAC name of tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid?
The IUPAC name of tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid (CID 66920512) is tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid.
What is the SMILES notation for tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid?
The canonical SMILES for tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid is C=CC(=O)O.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.OCC1(CO)CCCCCCCCC1.
What is the InChIKey of tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid?
The InChIKey is BCKFYLVNCOISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O2.C3H4O2/c3*13-10-12(11-14)8-6-4-2-1-3-5-7-9-12;1-2-3(4)5/h3*13-14H,1-11H2;2H,1H2,(H,4,5).
What are the key properties of tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid?
tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid has a molecular weight of 673.03 g/mol, XLogP of 7.70, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid is sourced from PubChem (CID 66920512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).