(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)

C28H58N2O4 — CID 173189126

IUPAC(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C12H27N.C4H4O4/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;5-3(6)1-2-4(7)8/h2*4-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyZQSOMZQISQOLRQ-KSBRXOFISA-N
MW486.78 g/mol
LogP7.09
Rot. Bonds20

About (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)

(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine) (PubChem CID 173189126) has the molecular formula C28H58N2O4 and a molecular weight of 486.78 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine).

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
PubChem CID173189126
Molecular FormulaC28H58N2O4
Molecular Weight486.78 g/mol
Exact Mass486.44
IUPAC Name(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
SMILESCCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C12H27N.C4H4O4/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;5-3(6)1-2-4(7)8/h2*4-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyZQSOMZQISQOLRQ-KSBRXOFISA-N
XLogP7.09
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
CID 173031505
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
bis(N,N-dibutylbutan-1-amine);pentanedioic acid
CID 173189158
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid
CID 173099199
but-2-enedioic acid;undecane
CID 157202832
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
N,N-dibutylbutan-1-amine;methyl hydrogen carbonate
CID 175024513
3-[butyl(methyl)amino]prop-2-enoic acid
CID 79889274
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)?
The IUPAC name of (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine) (CID 173189126) is (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine).
What is the SMILES notation for (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)?
The canonical SMILES for (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine) is CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)?
The InChIKey is ZQSOMZQISQOLRQ-KSBRXOFISA-N. The full InChI is InChI=1S/2C12H27N.C4H4O4/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;5-3(6)1-2-4(7)8/h2*4-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)?
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine) has a molecular weight of 486.78 g/mol, XLogP of 7.09, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine) is sourced from PubChem (CID 173189126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).