buta-1,3-diene;3-chlorobut-3-enoic acid

C8H11ClO2 — CID 174836783

IUPACbuta-1,3-diene;3-chlorobut-3-enoic acid
SMILESC=C(Cl)CC(=O)O.C=CC=C
InChIInChI=1S/C4H5ClO2.C4H6/c1-3(5)2-4(6)7;1-3-4-2/h1-2H2,(H,6,7);3-4H,1-2H2
InChIKeyRCSYWLNTVHJEIU-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.57
Rot. Bonds3

About buta-1,3-diene;3-chlorobut-3-enoic acid

buta-1,3-diene;3-chlorobut-3-enoic acid (PubChem CID 174836783) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is buta-1,3-diene;3-chlorobut-3-enoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;3-chlorobut-3-enoic acid
PubChem CID174836783
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Namebuta-1,3-diene;3-chlorobut-3-enoic acid
SMILESC=C(Cl)CC(=O)O.C=CC=C
InChIInChI=1S/C4H5ClO2.C4H6/c1-3(5)2-4(6)7;1-3-4-2/h1-2H2,(H,6,7);3-4H,1-2H2
InChIKeyRCSYWLNTVHJEIU-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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buta-1,3-diene;decanedioic acid
CID 87614862
buta-1,3-diene;propanoic acid
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2-aminoacetic acid;buta-1,3-diene
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(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid
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1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
CID 22662599
ethene;propanedioic acid
CID 159912302
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
(3E)-3-ethylideneoct-7-enoic acid
CID 22672889
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3-oxohex-5-enoic acid
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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;3-chlorobut-3-enoic acid?
The IUPAC name of buta-1,3-diene;3-chlorobut-3-enoic acid (CID 174836783) is buta-1,3-diene;3-chlorobut-3-enoic acid.
What is the SMILES notation for buta-1,3-diene;3-chlorobut-3-enoic acid?
The canonical SMILES for buta-1,3-diene;3-chlorobut-3-enoic acid is C=C(Cl)CC(=O)O.C=CC=C.
What is the InChIKey of buta-1,3-diene;3-chlorobut-3-enoic acid?
The InChIKey is RCSYWLNTVHJEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO2.C4H6/c1-3(5)2-4(6)7;1-3-4-2/h1-2H2,(H,6,7);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;3-chlorobut-3-enoic acid?
buta-1,3-diene;3-chlorobut-3-enoic acid has a molecular weight of 174.63 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;3-chlorobut-3-enoic acid is sourced from PubChem (CID 174836783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).