1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one

C10H18O2 — CID 53388736

IUPAC1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one
SMILESCCCC(=O)[C@H]1C[C@@H]1C(C)(C)O
InChIInChI=1S/C10H18O2/c1-4-5-9(11)7-6-8(7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyWRSOXBXKMRJTTF-YUMQZZPRSA-N
MW170.25 g/mol
LogP1.76
Rot. Bonds4

About 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one

1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one (PubChem CID 53388736) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one
PubChem CID53388736
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one
SMILESCCCC(=O)[C@H]1C[C@@H]1C(C)(C)O
InChIInChI=1S/C10H18O2/c1-4-5-9(11)7-6-8(7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyWRSOXBXKMRJTTF-YUMQZZPRSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylcyclobutyl)butan-1-one
CID 131107277
[(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide
CID 176722661
trans-ethyl (1R,2R)-2-butanoylcyclopropane-1-carboxylate
CID 122666743
1-(2,5-dimethyloxolan-3-yl)butan-1-one
CID 130785463
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-[(1S,2R)-2-aminocyclopentyl]butan-1-one
CID 178190862
1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
1-(3-aminocyclobutyl)butan-1-one
CID 116917645
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
CID 83046839
1-(2-adamantyl)butan-1-one
CID 114962265
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567
2-[(1S,2S)-2-methylcyclopropyl]propan-2-ol
CID 167340222

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one?
The IUPAC name of 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one (CID 53388736) is 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one.
What is the SMILES notation for 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one?
The canonical SMILES for 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one is CCCC(=O)[C@H]1C[C@@H]1C(C)(C)O.
What is the InChIKey of 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one?
The InChIKey is WRSOXBXKMRJTTF-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-9(11)7-6-8(7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one?
1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one has a molecular weight of 170.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one is sourced from PubChem (CID 53388736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).