tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)

C26H56O12 — CID 175987497

IUPACtetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCC(O)O.CCCCC(O)O.CCCCC(O)O.CCCCC(O)O
InChIInChI=1S/4C5H12O2.2C3H4O2/c4*1-2-3-4-5(6)7;2*1-2-3(4)5/h4*5-7H,2-4H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyYOKQQEDLEONPNW-UHFFFAOYSA-N
MW560.72 g/mol
LogP2.46
Rot. Bonds14

About tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)

tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid) (PubChem CID 175987497) has the molecular formula C26H56O12 and a molecular weight of 560.72 g/mol. Its IUPAC name is tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid).

Molecular Properties

Compound Nametetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
PubChem CID175987497
Molecular FormulaC26H56O12
Molecular Weight560.72 g/mol
Exact Mass560.38
IUPAC Nametetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCCCC(O)O.CCCCC(O)O.CCCCC(O)O.CCCCC(O)O
InChIInChI=1S/4C5H12O2.2C3H4O2/c4*1-2-3-4-5(6)7;2*1-2-3(4)5/h4*5-7H,2-4H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyYOKQQEDLEONPNW-UHFFFAOYSA-N
XLogP2.46
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 52.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
CID 172720711
CID 172720711
butan-1-ol;prop-2-enoic acid
CID 18402454
hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)
CID 174931993
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)
CID 158001200
2-methylidenebutanedioic acid;pentane-1,1-diol
CID 175282751
ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217493

Frequently Asked Questions

What is the IUPAC name of tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)?
The IUPAC name of tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid) (CID 175987497) is tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid).
What is the SMILES notation for tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)?
The canonical SMILES for tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCCCC(O)O.CCCCC(O)O.CCCCC(O)O.CCCCC(O)O.
What is the InChIKey of tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)?
The InChIKey is YOKQQEDLEONPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H12O2.2C3H4O2/c4*1-2-3-4-5(6)7;2*1-2-3(4)5/h4*5-7H,2-4H2,1H3;2*2H,1H2,(H,4,5).
What are the key properties of tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)?
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid) has a molecular weight of 560.72 g/mol, XLogP of 2.46, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid) is sourced from PubChem (CID 175987497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).