carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)

C17H30O13 — CID 175100517

IUPACcarbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)
SMILESCOC(=O)C(C)=COCC(O)CO.COC(=O)C(C)=COCC(O)CO.O=C(O)O
InChIInChI=1S/2C8H14O5.CH2O3/c2*1-6(8(11)12-2)4-13-5-7(10)3-9;2-1(3)4/h2*4,7,9-10H,3,5H2,1-2H3;(H2,2,3,4)
InChIKeyPLPZAPFBMGIKMI-UHFFFAOYSA-N
MW442.41 g/mol
LogP-0.91
Rot. Bonds10

About carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)

carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate) (PubChem CID 175100517) has the molecular formula C17H30O13 and a molecular weight of 442.41 g/mol. Its IUPAC name is carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate).

Molecular Properties

Compound Namecarbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)
PubChem CID175100517
Molecular FormulaC17H30O13
Molecular Weight442.41 g/mol
Exact Mass442.17
IUPAC Namecarbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)
SMILESCOC(=O)C(C)=COCC(O)CO.COC(=O)C(C)=COCC(O)CO.O=C(O)O
InChIInChI=1S/2C8H14O5.CH2O3/c2*1-6(8(11)12-2)4-13-5-7(10)3-9;2-1(3)4/h2*4,7,9-10H,3,5H2,1-2H3;(H2,2,3,4)
InChIKeyPLPZAPFBMGIKMI-UHFFFAOYSA-N
XLogP-0.91
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-carboxyprop-1-enoxy)-2-hydroxypropoxy]-2-methylprop-2-enoic acid
CID 87559125
methyl 3-(2-methoxyethoxy)-2-methylprop-2-enoate
CID 175087641
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol
CID 175285749
N-[(2R)-2,3-dihydroxypropoxy]-2-methylpropanamide
CID 130438480
methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
CID 175087282
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
(2R)-3-[(E)-prop-1-enoxy]propane-1,2-diol
CID 131246750
copper;2,3-dihydroxypropyl acetate
CID 175414462
methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate
CID 86130589

Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)?
The IUPAC name of carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate) (CID 175100517) is carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate).
What is the SMILES notation for carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)?
The canonical SMILES for carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate) is COC(=O)C(C)=COCC(O)CO.COC(=O)C(C)=COCC(O)CO.O=C(O)O.
What is the InChIKey of carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)?
The InChIKey is PLPZAPFBMGIKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O5.CH2O3/c2*1-6(8(11)12-2)4-13-5-7(10)3-9;2-1(3)4/h2*4,7,9-10H,3,5H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate)?
carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate) has a molecular weight of 442.41 g/mol, XLogP of -0.91, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(methyl 3-(2,3-dihydroxypropoxy)-2-methylprop-2-enoate) is sourced from PubChem (CID 175100517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).