butan-1-amine;(Z)-but-2-enedioic acid

C8H15NO4 — CID 173351096

IUPACbutan-1-amine;(Z)-but-2-enedioic acid
SMILESCCCCN.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H11N.C4H4O4/c1-2-3-4-5;5-3(6)1-2-4(7)8/h2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPVUZZTZATFQPBK-BTJKTKAUSA-N
MW189.21 g/mol
LogP0.46
Rot. Bonds4

About butan-1-amine;(Z)-but-2-enedioic acid

butan-1-amine;(Z)-but-2-enedioic acid (PubChem CID 173351096) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is butan-1-amine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Namebutan-1-amine;(Z)-but-2-enedioic acid
PubChem CID173351096
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namebutan-1-amine;(Z)-but-2-enedioic acid
SMILESCCCCN.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H11N.C4H4O4/c1-2-3-4-5;5-3(6)1-2-4(7)8/h2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPVUZZTZATFQPBK-BTJKTKAUSA-N
XLogP0.46
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
but-2-enedioic acid;undecane
CID 157202832
(E)-but-2-enedioic acid;ethanamine
CID 173189224
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
(Z)-but-2-enedioic acid;dibutyl(dichloro)stannane
CID 162328803
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;(Z)-but-2-enedioic acid?
The IUPAC name of butan-1-amine;(Z)-but-2-enedioic acid (CID 173351096) is butan-1-amine;(Z)-but-2-enedioic acid.
What is the SMILES notation for butan-1-amine;(Z)-but-2-enedioic acid?
The canonical SMILES for butan-1-amine;(Z)-but-2-enedioic acid is CCCCN.O=C(O)/C=C\C(=O)O.
What is the InChIKey of butan-1-amine;(Z)-but-2-enedioic acid?
The InChIKey is PVUZZTZATFQPBK-BTJKTKAUSA-N. The full InChI is InChI=1S/C4H11N.C4H4O4/c1-2-3-4-5;5-3(6)1-2-4(7)8/h2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of butan-1-amine;(Z)-but-2-enedioic acid?
butan-1-amine;(Z)-but-2-enedioic acid has a molecular weight of 189.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 173351096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).