bis(2-methylprop-2-enoic acid);octane-1,8-diol

C16H30O6 — CID 87149429

IUPACbis(2-methylprop-2-enoic acid);octane-1,8-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.2C4H6O2/c9-7-5-3-1-2-4-6-8-10;2*1-3(2)4(5)6/h9-10H,1-8H2;2*1H2,2H3,(H,5,6)
InChIKeyVFWGJKZKTRCVSK-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.61
Rot. Bonds9

About bis(2-methylprop-2-enoic acid);octane-1,8-diol

bis(2-methylprop-2-enoic acid);octane-1,8-diol (PubChem CID 87149429) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);octane-1,8-diol.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);octane-1,8-diol
PubChem CID87149429
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namebis(2-methylprop-2-enoic acid);octane-1,8-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.2C4H6O2/c9-7-5-3-1-2-4-6-8-10;2*1-3(2)4(5)6/h9-10H,1-8H2;2*1H2,2H3,(H,5,6)
InChIKeyVFWGJKZKTRCVSK-UHFFFAOYSA-N
XLogP2.61
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
12-aminododecan-1-ol;2-methylprop-2-enoic acid
CID 175402226
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
CID 173132083
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
hexane-1,6-diol;bis(2-methylprop-2-enamide)
CID 122530831
2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
heptane-1,7-diol;oxalic acid
CID 175705321
acetic acid;butane-1,4-diol
CID 53446412
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoic acid);octane-1,8-diol?
The IUPAC name of bis(2-methylprop-2-enoic acid);octane-1,8-diol (CID 87149429) is bis(2-methylprop-2-enoic acid);octane-1,8-diol.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);octane-1,8-diol?
The canonical SMILES for bis(2-methylprop-2-enoic acid);octane-1,8-diol is C=C(C)C(=O)O.C=C(C)C(=O)O.OCCCCCCCCO.
What is the InChIKey of bis(2-methylprop-2-enoic acid);octane-1,8-diol?
The InChIKey is VFWGJKZKTRCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.2C4H6O2/c9-7-5-3-1-2-4-6-8-10;2*1-3(2)4(5)6/h9-10H,1-8H2;2*1H2,2H3,(H,5,6).
What are the key properties of bis(2-methylprop-2-enoic acid);octane-1,8-diol?
bis(2-methylprop-2-enoic acid);octane-1,8-diol has a molecular weight of 318.41 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);octane-1,8-diol is sourced from PubChem (CID 87149429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).