hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)

C30H54O15 — CID 174931993

IUPAChexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCC(O)O.OCCCC(CO)CO
InChIInChI=1S/C6H14O3.C6H14O2.3C4H6O2.2C3H4O2/c7-3-1-2-6(4-8)5-9;1-2-3-4-5-6(7)8;3*1-3(2)4(5)6;2*1-2-3(4)5/h6-9H,1-5H2;6-8H,2-5H2,1H3;3*1H2,2H3,(H,5,6);2*2H,1H2,(H,4,5)
InChIKeyPLVDVWTTZIYRNM-UHFFFAOYSA-N
MW654.75 g/mol
LogP2.69
Rot. Bonds14

About hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)

hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid) (PubChem CID 174931993) has the molecular formula C30H54O15 and a molecular weight of 654.75 g/mol. Its IUPAC name is hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid).

Molecular Properties

Compound Namehexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)
PubChem CID174931993
Molecular FormulaC30H54O15
Molecular Weight654.75 g/mol
Exact Mass654.35
IUPAC Namehexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCC(O)O.OCCCC(CO)CO
InChIInChI=1S/C6H14O3.C6H14O2.3C4H6O2.2C3H4O2/c7-3-1-2-6(4-8)5-9;1-2-3-4-5-6(7)8;3*1-3(2)4(5)6;2*1-2-3(4)5/h6-9H,1-5H2;6-8H,2-5H2,1H3;3*1H2,2H3,(H,5,6);2*2H,1H2,(H,4,5)
InChIKeyPLVDVWTTZIYRNM-UHFFFAOYSA-N
XLogP2.69
TPSA287.65 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 52.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
butane-1,1-diol;2-pentylpropane-1,3-diol
CID 174384573
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)?
The IUPAC name of hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid) (CID 174931993) is hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid).
What is the SMILES notation for hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)?
The canonical SMILES for hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=CC(=O)O.C=CC(=O)O.CCCCCC(O)O.OCCCC(CO)CO.
What is the InChIKey of hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)?
The InChIKey is PLVDVWTTZIYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C6H14O2.3C4H6O2.2C3H4O2/c7-3-1-2-6(4-8)5-9;1-2-3-4-5-6(7)8;3*1-3(2)4(5)6;2*1-2-3(4)5/h6-9H,1-5H2;6-8H,2-5H2,1H3;3*1H2,2H3,(H,5,6);2*2H,1H2,(H,4,5).
What are the key properties of hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)?
hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid) has a molecular weight of 654.75 g/mol, XLogP of 2.69, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid) is sourced from PubChem (CID 174931993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).