but-1-ene;(Z)-but-2-enedioic acid

C8H12O4 — CID 88615133

IUPACbut-1-ene;(Z)-but-2-enedioic acid
SMILESC=CCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C4H8/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H,(H,5,6)(H,7,8);3H,1,4H2,2H3/b2-1-;
InChIKeyDLZPRFCEQWOYTO-ODZAUARKSA-N
MW172.18 g/mol
LogP1.29
Rot. Bonds3

About but-1-ene;(Z)-but-2-enedioic acid

but-1-ene;(Z)-but-2-enedioic acid (PubChem CID 88615133) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is but-1-ene;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Namebut-1-ene;(Z)-but-2-enedioic acid
PubChem CID88615133
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namebut-1-ene;(Z)-but-2-enedioic acid
SMILESC=CCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C4H8/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H,(H,5,6)(H,7,8);3H,1,4H2,2H3/b2-1-;
InChIKeyDLZPRFCEQWOYTO-ODZAUARKSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-1-ene;(Z)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;but-1-ene
CID 88520349
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
but-1-ene;urea
CID 87757370
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
(Z)-but-2-enedioic acid;ethenoxyethane
CID 87901809
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
acetic acid;(Z)-but-2-enedioic acid;chloroethene
CID 174808620
calcium;(Z)-but-2-enedioic acid;hydride;prop-1-ene
CID 174748492
(E)-pent-2-enoic acid
CID 638122
4-propylidenehepta-2,5-dienedioic acid
CID 91543446

Frequently Asked Questions

What is the IUPAC name of but-1-ene;(Z)-but-2-enedioic acid?
The IUPAC name of but-1-ene;(Z)-but-2-enedioic acid (CID 88615133) is but-1-ene;(Z)-but-2-enedioic acid.
What is the SMILES notation for but-1-ene;(Z)-but-2-enedioic acid?
The canonical SMILES for but-1-ene;(Z)-but-2-enedioic acid is C=CCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of but-1-ene;(Z)-but-2-enedioic acid?
The InChIKey is DLZPRFCEQWOYTO-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.C4H8/c5-3(6)1-2-4(7)8;1-3-4-2/h1-2H,(H,5,6)(H,7,8);3H,1,4H2,2H3/b2-1-;.
What are the key properties of but-1-ene;(Z)-but-2-enedioic acid?
but-1-ene;(Z)-but-2-enedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(Z)-but-2-enedioic acid is sourced from PubChem (CID 88615133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).