(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one

C14H20O2 — CID 146481380

IUPAC(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one
SMILESCCc1cccc(C[C@H](C(C)=O)[C@H](C)O)c1
InChIInChI=1S/C14H20O2/c1-4-12-6-5-7-13(8-12)9-14(10(2)15)11(3)16/h5-8,10,14-15H,4,9H2,1-3H3/t10-,14-/m0/s1
InChIKeyPTQJAAKASFTZIJ-HZMBPMFUSA-N
MW220.31 g/mol
LogP2.38
Rot. Bonds5

About (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one

(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one (PubChem CID 146481380) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one
PubChem CID146481380
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one
SMILESCCc1cccc(C[C@H](C(C)=O)[C@H](C)O)c1
InChIInChI=1S/C14H20O2/c1-4-12-6-5-7-13(8-12)9-14(10(2)15)11(3)16/h5-8,10,14-15H,4,9H2,1-3H3/t10-,14-/m0/s1
InChIKeyPTQJAAKASFTZIJ-HZMBPMFUSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 85092525
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3-methyl-4-(3-propylphenyl)butan-2-one
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CID 145137621
4-amino-1-(3-ethylphenyl)butan-2-ol
CID 70653486
1-(2,2-difluoroethyl)-3-ethylbenzene;propane
CID 143740703
1-(3-ethylphenoxy)ethanol
CID 66709778
3-amino-1-(3-ethylphenyl)-2-methylbutan-1-one
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[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one?
The IUPAC name of (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one (CID 146481380) is (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one.
What is the SMILES notation for (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one?
The canonical SMILES for (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one is CCc1cccc(C[C@H](C(C)=O)[C@H](C)O)c1.
What is the InChIKey of (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one?
The InChIKey is PTQJAAKASFTZIJ-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-12-6-5-7-13(8-12)9-14(10(2)15)11(3)16/h5-8,10,14-15H,4,9H2,1-3H3/t10-,14-/m0/s1.
What are the key properties of (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one?
(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one is sourced from PubChem (CID 146481380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).