ethyl (3S)-3-hydroxy-5-phenylpentanoate

C13H18O3 — CID 11651476

IUPACethyl (3S)-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C13H18O3/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3/t12-/m0/s1
InChIKeyNJGSZSZHRVQSCQ-LBPRGKRZSA-N
MW222.28 g/mol
LogP1.93
Rot. Bonds6

About ethyl (3S)-3-hydroxy-5-phenylpentanoate

ethyl (3S)-3-hydroxy-5-phenylpentanoate (PubChem CID 11651476) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-5-phenylpentanoate
PubChem CID11651476
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (3S)-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C13H18O3/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3/t12-/m0/s1
InChIKeyNJGSZSZHRVQSCQ-LBPRGKRZSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzenepropanoic acid
CID 107
Phenethyl hexanoate
CID 61384
Isopropyl Phenylacetate
CID 62553
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Benzenepentanoic acid
CID 16757
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Butyl phenylacetate
CID 31210
3-Hexenyl phenylacetate, (3Z)-
CID 5367698

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-5-phenylpentanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-5-phenylpentanoate (CID 11651476) is ethyl (3S)-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-5-phenylpentanoate is CCOC(=O)C[C@@H](O)CCc1ccccc1.
What is the InChIKey of ethyl (3S)-3-hydroxy-5-phenylpentanoate?
The InChIKey is NJGSZSZHRVQSCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-5-phenylpentanoate?
ethyl (3S)-3-hydroxy-5-phenylpentanoate has a molecular weight of 222.28 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 11651476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).