(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate

C10H16O7 — CID 135314437

IUPAC(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate
SMILESCCC(=O)OC(O)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H12O3.C4H4O4/c1-3-5(7)9-6(8)4-2;5-3(6)1-2-4(7)8/h5,7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOFNKXDBFYGWCKK-BTJKTKAUSA-N
MW248.23 g/mol
LogP0.38
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate

(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate (PubChem CID 135314437) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate
PubChem CID135314437
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate
SMILESCCC(=O)OC(O)CC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H12O3.C4H4O4/c1-3-5(7)9-6(8)4-2;5-3(6)1-2-4(7)8/h5,7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOFNKXDBFYGWCKK-BTJKTKAUSA-N
XLogP0.38
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-hydroxypropyl propanoate;phthalic acid
CID 174837889
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
1-hydroxypropyl pentanoate
CID 141059599
1-hydroxypropyl carbamate;prop-2-enoic acid
CID 87449677
1-hydroxypropyl acetate
CID 21275092
(E)-4-[(3R)-3,4-di(propanoyloxy)butoxy]-4-oxobut-2-enoic acid
CID 162351983
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
3-propanoyloxybutan-2-yl propanoate
CID 14494224
1,2,2-trifluoroethyl propanoate
CID 18413632
3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid
CID 73471180
(E)-but-2-enedioic acid;ethanamine
CID 173189224

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate?
The IUPAC name of (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate (CID 135314437) is (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate?
The canonical SMILES for (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate is CCC(=O)OC(O)CC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate?
The InChIKey is OFNKXDBFYGWCKK-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H12O3.C4H4O4/c1-3-5(7)9-6(8)4-2;5-3(6)1-2-4(7)8/h5,7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate?
(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate has a molecular weight of 248.23 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-hydroxypropyl propanoate is sourced from PubChem (CID 135314437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).