trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride

C8H9ClO — CID 45081309

IUPACtrans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride
SMILESC=C/C=C/[C@@H]1C[C@@H]1C(=O)Cl
InChIInChI=1S/C8H9ClO/c1-2-3-4-6-5-7(6)8(9)10/h2-4,6-7H,1,5H2/b4-3+/t6-,7+/m1/s1
InChIKeyQZCLHWCQPFIJBH-OHUBKANTSA-N
MW156.61 g/mol
LogP2.13
Rot. Bonds3

About trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride

trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride (PubChem CID 45081309) has the molecular formula C8H9ClO and a molecular weight of 156.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride
PubChem CID45081309
Molecular FormulaC8H9ClO
Molecular Weight156.61 g/mol
Exact Mass156.03
IUPAC Nametrans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride
SMILESC=C/C=C/[C@@H]1C[C@@H]1C(=O)Cl
InChIInChI=1S/C8H9ClO/c1-2-3-4-6-5-7(6)8(9)10/h2-4,6-7H,1,5H2/b4-3+/t6-,7+/m1/s1
InChIKeyQZCLHWCQPFIJBH-OHUBKANTSA-N
XLogP2.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride?
The IUPAC name of trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride (CID 45081309) is trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride.
What is the SMILES notation for trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride?
The canonical SMILES for trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride is C=C/C=C/[C@@H]1C[C@@H]1C(=O)Cl.
What is the InChIKey of trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride?
The InChIKey is QZCLHWCQPFIJBH-OHUBKANTSA-N. The full InChI is InChI=1S/C8H9ClO/c1-2-3-4-6-5-7(6)8(9)10/h2-4,6-7H,1,5H2/b4-3+/t6-,7+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride?
trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride has a molecular weight of 156.61 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carbonyl chloride is sourced from PubChem (CID 45081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).