1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one

C12H22O2 — CID 73294047

IUPAC1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1[C@@H](C(C)C)[C@H]1[C@@H](C)O
InChIInChI=1S/C12H22O2/c1-6(2)9-10(8(5)13)11(9)12(14)7(3)4/h6-11,13H,1-5H3/t8-,9+,10-,11-/m1/s1
InChIKeyGVHBFWXXZHUGHW-LMLFDSFASA-N
MW198.31 g/mol
LogP2.11
Rot. Bonds4

About 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one

1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one (PubChem CID 73294047) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one
PubChem CID73294047
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1[C@@H](C(C)C)[C@H]1[C@@H](C)O
InChIInChI=1S/C12H22O2/c1-6(2)9-10(8(5)13)11(9)12(14)7(3)4/h6-11,13H,1-5H3/t8-,9+,10-,11-/m1/s1
InChIKeyGVHBFWXXZHUGHW-LMLFDSFASA-N
XLogP2.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one (CID 73294047) is 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1[C@@H](C(C)C)[C@H]1[C@@H](C)O.
What is the InChIKey of 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one?
The InChIKey is GVHBFWXXZHUGHW-LMLFDSFASA-N. The full InChI is InChI=1S/C12H22O2/c1-6(2)9-10(8(5)13)11(9)12(14)7(3)4/h6-11,13H,1-5H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one?
1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylcyclopropyl]-2-methylpropan-1-one is sourced from PubChem (CID 73294047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).