acetic acid;2-chlorobuta-1,3-diene

C6H9ClO2 — CID 87071838

IUPACacetic acid;2-chlorobuta-1,3-diene
SMILESC=CC(=C)Cl.CC(=O)O
InChIInChI=1S/C4H5Cl.C2H4O2/c1-3-4(2)5;1-2(3)4/h3H,1-2H2;1H3,(H,3,4)
InChIKeyPVUMIWFNIPNPSE-UHFFFAOYSA-N
MW148.59 g/mol
LogP2.02
Rot. Bonds1

About acetic acid;2-chlorobuta-1,3-diene

acetic acid;2-chlorobuta-1,3-diene (PubChem CID 87071838) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is acetic acid;2-chlorobuta-1,3-diene.

Molecular Properties

Compound Nameacetic acid;2-chlorobuta-1,3-diene
PubChem CID87071838
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Nameacetic acid;2-chlorobuta-1,3-diene
SMILESC=CC(=C)Cl.CC(=O)O
InChIInChI=1S/C4H5Cl.C2H4O2/c1-3-4(2)5;1-2(3)4/h3H,1-2H2;1H3,(H,3,4)
InChIKeyPVUMIWFNIPNPSE-UHFFFAOYSA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 52.02
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

acetic acid;2-methylbuta-1,3-diene
CID 162329319
2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
CID 86748634
acetic acid;chloroethene;ethene
CID 88762301
acetic acid;2-methylprop-1-ene
CID 139328555
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
carbonochloridic acid;prop-2-enoic acid
CID 159375670
acetic acid;carbonic acid;prop-1-ene
CID 87718804
acetic acid;ethenethiol
CID 158183223
2-methylprop-2-enamide;prop-2-enoyl chloride
CID 174876854
acetic acid;(Z)-but-2-enedioic acid;chloroethene
CID 174808620
prop-2-enoyl chloride
CID 23168843
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chlorobuta-1,3-diene?
The IUPAC name of acetic acid;2-chlorobuta-1,3-diene (CID 87071838) is acetic acid;2-chlorobuta-1,3-diene.
What is the SMILES notation for acetic acid;2-chlorobuta-1,3-diene?
The canonical SMILES for acetic acid;2-chlorobuta-1,3-diene is C=CC(=C)Cl.CC(=O)O.
What is the InChIKey of acetic acid;2-chlorobuta-1,3-diene?
The InChIKey is PVUMIWFNIPNPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl.C2H4O2/c1-3-4(2)5;1-2(3)4/h3H,1-2H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-chlorobuta-1,3-diene?
acetic acid;2-chlorobuta-1,3-diene has a molecular weight of 148.59 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chlorobuta-1,3-diene is sourced from PubChem (CID 87071838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).