1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid

C9H11ClO4 — CID 174909115

IUPAC1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid
SMILESC/C(=C/C(=O)O)C(=O)O.C=CC=CCl
InChIInChI=1S/C5H6O4.C4H5Cl/c1-3(5(8)9)2-4(6)7;1-2-3-4-5/h2H,1H3,(H,6,7)(H,8,9);2-4H,1H2/b3-2-;
InChIKeyOZINQYBDPZYZHK-OLGQORCHSA-N
MW218.64 g/mol
LogP2.03
Rot. Bonds3

About 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid

1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid (PubChem CID 174909115) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid.

Molecular Properties

Compound Name1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid
PubChem CID174909115
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Name1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid
SMILESC/C(=C/C(=O)O)C(=O)O.C=CC=CCl
InChIInChI=1S/C5H6O4.C4H5Cl/c1-3(5(8)9)2-4(6)7;1-2-3-4-5/h2H,1H3,(H,6,7)(H,8,9);2-4H,1H2/b3-2-;
InChIKeyOZINQYBDPZYZHK-OLGQORCHSA-N
XLogP2.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
(1E)-1-chlorobuta-1,3-diene
CID 5462923
(Z)-2-methylbut-2-enedioic acid;pentanedioic acid
CID 175143944
di(propan-2-yl)tin;(Z)-2-methylbut-2-enedioic acid
CID 159532184
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
CID 159434204
acetic acid;(Z)-but-2-enedioic acid;chloroethene
CID 174808620
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
1-chlorobuta-1,3-diene;ethenoxyethene
CID 174816216
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773

Frequently Asked Questions

What is the IUPAC name of 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid?
The IUPAC name of 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid (CID 174909115) is 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid.
What is the SMILES notation for 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid?
The canonical SMILES for 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid is C/C(=C/C(=O)O)C(=O)O.C=CC=CCl.
What is the InChIKey of 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid?
The InChIKey is OZINQYBDPZYZHK-OLGQORCHSA-N. The full InChI is InChI=1S/C5H6O4.C4H5Cl/c1-3(5(8)9)2-4(6)7;1-2-3-4-5/h2H,1H3,(H,6,7)(H,8,9);2-4H,1H2/b3-2-;.
What are the key properties of 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid?
1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid has a molecular weight of 218.64 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid is sourced from PubChem (CID 174909115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).