(3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one

C16H20O2 — CID 59123952

IUPAC(3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one
SMILESCC(=O)C1CC1c1ccc(C[C@H](C)C(C)=O)cc1
InChIInChI=1S/C16H20O2/c1-10(11(2)17)8-13-4-6-14(7-5-13)16-9-15(16)12(3)18/h4-7,10,15-16H,8-9H2,1-3H3/t10-,15?,16?/m0/s1
InChIKeyHVWPOXNSKZVTBE-CXPKIZLGSA-N
MW244.33 g/mol
LogP3.15
Rot. Bonds5

About (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one

(3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one (PubChem CID 59123952) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one
PubChem CID59123952
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one
SMILESCC(=O)C1CC1c1ccc(C[C@H](C)C(C)=O)cc1
InChIInChI=1S/C16H20O2/c1-10(11(2)17)8-13-4-6-14(7-5-13)16-9-15(16)12(3)18/h4-7,10,15-16H,8-9H2,1-3H3/t10-,15?,16?/m0/s1
InChIKeyHVWPOXNSKZVTBE-CXPKIZLGSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one (CID 59123952) is (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one is CC(=O)C1CC1c1ccc(C[C@H](C)C(C)=O)cc1.
What is the InChIKey of (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one?
The InChIKey is HVWPOXNSKZVTBE-CXPKIZLGSA-N. The full InChI is InChI=1S/C16H20O2/c1-10(11(2)17)8-13-4-6-14(7-5-13)16-9-15(16)12(3)18/h4-7,10,15-16H,8-9H2,1-3H3/t10-,15?,16?/m0/s1.
What are the key properties of (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one?
(3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 59123952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).