ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane

C28H56O6 — CID 173068798

IUPACethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC.OCCO
InChIInChI=1S/C18H38.2C4H6O2.C2H6O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3(2)4(5)6;3-1-2-4/h3-18H2,1-2H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyMPXRAKLYOKLYFF-UHFFFAOYSA-N
MW488.75 g/mol
LogP7.53
Rot. Bonds18

About ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane

ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane (PubChem CID 173068798) has the molecular formula C28H56O6 and a molecular weight of 488.75 g/mol. Its IUPAC name is ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane.

Molecular Properties

Compound Nameethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
PubChem CID173068798
Molecular FormulaC28H56O6
Molecular Weight488.75 g/mol
Exact Mass488.41
IUPAC Nameethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC.OCCO
InChIInChI=1S/C18H38.2C4H6O2.C2H6O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3(2)4(5)6;3-1-2-4/h3-18H2,1-2H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2
InChIKeyMPXRAKLYOKLYFF-UHFFFAOYSA-N
XLogP7.53
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 57.53
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
2-methylprop-2-enoic acid;octacosane
CID 158715869
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
dodecanoic acid;2-methylprop-2-enoic acid;zirconium
CID 88603348
bis(2-methylprop-2-enoic acid);2-pentoxyethanol
CID 22218874
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium
CID 88668587
dibutyl(dodecyl)stannane;2-methylprop-2-enoic acid
CID 175147541

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane?
The IUPAC name of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane (CID 173068798) is ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane.
What is the SMILES notation for ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane?
The canonical SMILES for ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane is C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane?
The InChIKey is MPXRAKLYOKLYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.2C4H6O2.C2H6O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3(2)4(5)6;3-1-2-4/h3-18H2,1-2H3;2*1H2,2H3,(H,5,6);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane?
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane has a molecular weight of 488.75 g/mol, XLogP of 7.53, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane is sourced from PubChem (CID 173068798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).