butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate

C11H18O7 — CID 174487029

IUPACbutanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CO.O=C(O)CCC(=O)O
InChIInChI=1S/C7H12O3.C4H6O4/c1-5(2)7(9)10-6(3)4-8;5-3(6)1-2-4(7)8/h6,8H,1,4H2,2-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQFAPLLNQXOZIFC-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.42
Rot. Bonds6

About butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate

butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate (PubChem CID 174487029) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
PubChem CID174487029
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Namebutanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CO.O=C(O)CCC(=O)O
InChIInChI=1S/C7H12O3.C4H6O4/c1-5(2)7(9)10-6(3)4-8;5-3(6)1-2-4(7)8/h6,8H,1,4H2,2-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyQFAPLLNQXOZIFC-UHFFFAOYSA-N
XLogP0.42
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 19734689
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
3-[methyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
CID 58974134
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
propan-2-yl 2-methylprop-2-enoate
CID 146421311
3-[ethyl-[2-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]propanoic acid
CID 58974136
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate (CID 174487029) is butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CO.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate?
The InChIKey is QFAPLLNQXOZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C4H6O4/c1-5(2)7(9)10-6(3)4-8;5-3(6)1-2-4(7)8/h6,8H,1,4H2,2-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate?
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate has a molecular weight of 262.26 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 174487029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).