1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one

C8H13ClO — CID 155820365

IUPAC1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one
SMILESC[C@@H]1C[C@H]1CCC(=O)CCl
InChIInChI=1S/C8H13ClO/c1-6-4-7(6)2-3-8(10)5-9/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyLNRMUIYPWRLUQZ-RNFRBKRXSA-N
MW160.64 g/mol
LogP2.23
Rot. Bonds4

About 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one

1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one (PubChem CID 155820365) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one.

Molecular Properties

Compound Name1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one
PubChem CID155820365
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one
SMILESC[C@@H]1C[C@H]1CCC(=O)CCl
InChIInChI=1S/C8H13ClO/c1-6-4-7(6)2-3-8(10)5-9/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyLNRMUIYPWRLUQZ-RNFRBKRXSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.23
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-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one?
The IUPAC name of 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one (CID 155820365) is 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one.
What is the SMILES notation for 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one?
The canonical SMILES for 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one is C[C@@H]1C[C@H]1CCC(=O)CCl.
What is the InChIKey of 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one?
The InChIKey is LNRMUIYPWRLUQZ-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13ClO/c1-6-4-7(6)2-3-8(10)5-9/h6-7H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one?
1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one has a molecular weight of 160.64 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one is sourced from PubChem (CID 155820365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).