1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one

C10H15ClO — CID 154814427

IUPAC1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one
SMILESO=C(CCl)CC1CCCC12CC2
InChIInChI=1S/C10H15ClO/c11-7-9(12)6-8-2-1-3-10(8)4-5-10/h8H,1-7H2
InChIKeyRETPPNQNJPYJRL-UHFFFAOYSA-N
MW186.68 g/mol
LogP2.76
Rot. Bonds3

About 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one

1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one (PubChem CID 154814427) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one.

Molecular Properties

Compound Name1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one
PubChem CID154814427
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one
SMILESO=C(CCl)CC1CCCC12CC2
InChIInChI=1S/C10H15ClO/c11-7-9(12)6-8-2-1-3-10(8)4-5-10/h8H,1-7H2
InChIKeyRETPPNQNJPYJRL-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one?
The IUPAC name of 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one (CID 154814427) is 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one.
What is the SMILES notation for 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one?
The canonical SMILES for 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one is O=C(CCl)CC1CCCC12CC2.
What is the InChIKey of 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one?
The InChIKey is RETPPNQNJPYJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO/c11-7-9(12)6-8-2-1-3-10(8)4-5-10/h8H,1-7H2.
What are the key properties of 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one?
1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one has a molecular weight of 186.68 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-spiro[2.4]heptan-7-ylpropan-2-one is sourced from PubChem (CID 154814427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).