2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid

C18H34O8 — CID 174843783

IUPAC2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(CO)CO.CCCCC(=O)O
InChIInChI=1S/C5H12O2.C5H10O2.2C4H6O2/c1-5(2,3-6)4-7;1-2-3-4-5(6)7;2*1-3(2)4(5)6/h6-7H,3-4H2,1-2H3;2-4H2,1H3,(H,6,7);2*1H2,2H3,(H,5,6)
InChIKeyXMVNGLJHOUFUHE-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.55
Rot. Bonds7

About 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid

2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid (PubChem CID 174843783) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid
PubChem CID174843783
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Name2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(CO)CO.CCCCC(=O)O
InChIInChI=1S/C5H12O2.C5H10O2.2C4H6O2/c1-5(2,3-6)4-7;1-2-3-4-5(6)7;2*1-3(2)4(5)6/h6-7H,3-4H2,1-2H3;2-4H2,1H3,(H,6,7);2*1H2,2H3,(H,5,6)
InChIKeyXMVNGLJHOUFUHE-UHFFFAOYSA-N
XLogP2.55
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;2,2-dimethylpropane-1,3-diol
CID 87288017
2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)
CID 121387968
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105
hexanoic acid;2-methylprop-2-enoic acid;zinc
CID 174858800
dodecanoic acid;2-methylprop-2-enoic acid;zirconium
CID 88603348
2-methylprop-2-enoic acid;octadecanoic acid;oxotitanium
CID 88668587
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid
CID 174629760
acetic acid;pentanoic acid
CID 87061456
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428
pentanoic acid;propan-1-ol
CID 87061359
2-methylprop-2-enoic acid;octacosane
CID 158715869
pentanoic acid;stannane
CID 173249748

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid (CID 174843783) is 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid is C=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(CO)CO.CCCCC(=O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid?
The InChIKey is XMVNGLJHOUFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C5H10O2.2C4H6O2/c1-5(2,3-6)4-7;1-2-3-4-5(6)7;2*1-3(2)4(5)6/h6-7H,3-4H2,1-2H3;2-4H2,1H3,(H,6,7);2*1H2,2H3,(H,5,6).
What are the key properties of 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid?
2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid has a molecular weight of 378.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid is sourced from PubChem (CID 174843783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).