buta-1,2-dienyl 4-chlorobut-3-enoate

C8H9ClO2 — CID 173332131

IUPACbuta-1,2-dienyl 4-chlorobut-3-enoate
SMILESCC=C=COC(=O)CC=CCl
InChIInChI=1S/C8H9ClO2/c1-2-3-7-11-8(10)5-4-6-9/h2,4,6-7H,5H2,1H3
InChIKeyQPSYRICFIYCVFN-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.36
Rot. Bonds3

About buta-1,2-dienyl 4-chlorobut-3-enoate

buta-1,2-dienyl 4-chlorobut-3-enoate (PubChem CID 173332131) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is buta-1,2-dienyl 4-chlorobut-3-enoate.

Molecular Properties

Compound Namebuta-1,2-dienyl 4-chlorobut-3-enoate
PubChem CID173332131
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Namebuta-1,2-dienyl 4-chlorobut-3-enoate
SMILESCC=C=COC(=O)CC=CCl
InChIInChI=1S/C8H9ClO2/c1-2-3-7-11-8(10)5-4-6-9/h2,4,6-7H,5H2,1H3
InChIKeyQPSYRICFIYCVFN-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

buta-1,2-dienyl acetate;hydrate
CID 174992593
(E)-4-chlorobut-3-enoyl chloride
CID 87548967
chloro pent-3-enoate
CID 174877154
acetyl hexa-3,4-dienoate
CID 57110655
8-chloroocta-1,2,6-trienyl dodecanoate
CID 175521595
ethenyl 4-aminobut-3-enoate
CID 173333237
ethenyl 4-(4-ethenoxy-4-oxobut-1-enoxy)but-3-enoate
CID 90822028
3-bromo-N-[(E)-3-chloroprop-2-enoxy]prop-2-ynamide
CID 131247786
ethenyl (E)-non-3-enoate
CID 101276190
5-ethenoxy-5-oxopent-2-enoic acid;2-methylprop-2-enoic acid
CID 87713919
ethenyl (E)-tetradec-3-enoate
CID 141056005
ethenyl 3-oxopropanoate
CID 57245020

Frequently Asked Questions

What is the IUPAC name of buta-1,2-dienyl 4-chlorobut-3-enoate?
The IUPAC name of buta-1,2-dienyl 4-chlorobut-3-enoate (CID 173332131) is buta-1,2-dienyl 4-chlorobut-3-enoate.
What is the SMILES notation for buta-1,2-dienyl 4-chlorobut-3-enoate?
The canonical SMILES for buta-1,2-dienyl 4-chlorobut-3-enoate is CC=C=COC(=O)CC=CCl.
What is the InChIKey of buta-1,2-dienyl 4-chlorobut-3-enoate?
The InChIKey is QPSYRICFIYCVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-3-7-11-8(10)5-4-6-9/h2,4,6-7H,5H2,1H3.
What are the key properties of buta-1,2-dienyl 4-chlorobut-3-enoate?
buta-1,2-dienyl 4-chlorobut-3-enoate has a molecular weight of 172.61 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2-dienyl 4-chlorobut-3-enoate is sourced from PubChem (CID 173332131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).