bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate

C10H12O6 — CID 87098165

IUPACbis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
SMILESC=CC(O)OC(=O)/C=C/C(=O)OC(O)C=C
InChIInChI=1S/C10H12O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h3-8,11-12H,1-2H2/b6-5+
InChIKeyNPPCRTOHLVNBQW-AATRIKPKSA-N
MW228.20 g/mol
LogP-0.36
Rot. Bonds6

About bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate

bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate (PubChem CID 87098165) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
PubChem CID87098165
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namebis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
SMILESC=CC(O)OC(=O)/C=C/C(=O)OC(O)C=C
InChIInChI=1S/C10H12O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h3-8,11-12H,1-2H2/b6-5+
InChIKeyNPPCRTOHLVNBQW-AATRIKPKSA-N
XLogP-0.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyprop-2-enyl hydrogen carbonate
CID 87136419
1-(1-hydroxyprop-2-enoxy)prop-2-en-1-ol
CID 22251489
bis(4,6-dimethylhept-1-en-3-yl) (E)-but-2-enedioate
CID 88674381
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
CID 87617356
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
(Z)-4-oxo-4-(1-prop-2-enoxyprop-2-enoxy)but-2-enoic acid
CID 141350029
4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid
CID 87902369
bis(1,2,2-trifluoroethyl) but-2-enedioate
CID 173346620
penta-1,4-dien-3-yl 2-oxoacetate
CID 54056796
hydroxy-(1-hydroxyprop-2-enoxy)-oxophosphanium
CID 87157731

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate?
The IUPAC name of bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate (CID 87098165) is bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate?
The canonical SMILES for bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate is C=CC(O)OC(=O)/C=C/C(=O)OC(O)C=C.
What is the InChIKey of bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate?
The InChIKey is NPPCRTOHLVNBQW-AATRIKPKSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h3-8,11-12H,1-2H2/b6-5+.
What are the key properties of bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate?
bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate has a molecular weight of 228.20 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate is sourced from PubChem (CID 87098165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).