ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate

C17H26O4 — CID 24766229

IUPACethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C17H26O4/c1-2-21-17(20)13-16(19)12-15(18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,18-19H,2,6-7,10-13H2,1H3/t15-,16-/m1/s1
InChIKeyHQAJTTIDAKHVQF-HZPDHXFCSA-N
MW294.39 g/mol
LogP2.46
Rot. Bonds10

About ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate

ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate (PubChem CID 24766229) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate.

Molecular Properties

Compound Nameethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
PubChem CID24766229
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
SMILESCCOC(=O)C[C@H](O)C[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C17H26O4/c1-2-21-17(20)13-16(19)12-15(18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,18-19H,2,6-7,10-13H2,1H3/t15-,16-/m1/s1
InChIKeyHQAJTTIDAKHVQF-HZPDHXFCSA-N
XLogP2.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
ethyl 3-hydroxy-4-(3-phenylpropylamino)butanoate
CID 103239817
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate?
The IUPAC name of ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate (CID 24766229) is ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate.
What is the SMILES notation for ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate?
The canonical SMILES for ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate is CCOC(=O)C[C@H](O)C[C@H](O)CCCCc1ccccc1.
What is the InChIKey of ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate?
The InChIKey is HQAJTTIDAKHVQF-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H26O4/c1-2-21-17(20)13-16(19)12-15(18)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,18-19H,2,6-7,10-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate?
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate has a molecular weight of 294.39 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate is sourced from PubChem (CID 24766229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).