(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)

C22H42O12 — CID 175247790

IUPAC(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
SMILESCCCCCC(O)O.CCCCCC(O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.2C6H14O2.C4H4O4/c7-5(8)3-1-2-4-6(9)10;2*1-2-3-4-5-6(7)8;5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);2*6-8H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;;2-1+
InChIKeyWRXMRBILPROWAK-FFWMQHKVSA-N
MW498.57 g/mol
LogP2.18
Rot. Bonds15

About (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)

(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol) (PubChem CID 175247790) has the molecular formula C22H42O12 and a molecular weight of 498.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
PubChem CID175247790
Molecular FormulaC22H42O12
Molecular Weight498.57 g/mol
Exact Mass498.27
IUPAC Name(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
SMILESCCCCCC(O)O.CCCCCC(O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.2C6H14O2.C4H4O4/c7-5(8)3-1-2-4-6(9)10;2*1-2-3-4-5-6(7)8;5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);2*6-8H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;;2-1+
InChIKeyWRXMRBILPROWAK-FFWMQHKVSA-N
XLogP2.18
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 52.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)?
The IUPAC name of (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol) (CID 175247790) is (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol).
What is the SMILES notation for (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)?
The canonical SMILES for (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol) is CCCCCC(O)O.CCCCCC(O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)?
The InChIKey is WRXMRBILPROWAK-FFWMQHKVSA-N. The full InChI is InChI=1S/C6H10O4.2C6H14O2.C4H4O4/c7-5(8)3-1-2-4-6(9)10;2*1-2-3-4-5-6(7)8;5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);2*6-8H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)?
(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol) has a molecular weight of 498.57 g/mol, XLogP of 2.18, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol) is sourced from PubChem (CID 175247790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).