(2S,5S)-1-phenylpentadecane-2,5-diol

C21H36O2 — CID 98091747

IUPAC(2S,5S)-1-phenylpentadecane-2,5-diol
SMILESCCCCCCCCCC[C@H](O)CC[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-12-15-20(22)16-17-21(23)18-19-13-10-9-11-14-19/h9-11,13-14,20-23H,2-8,12,15-18H2,1H3/t20-,21-/m0/s1
InChIKeyWYVJMQCITBRSFF-SFTDATJTSA-N
MW320.52 g/mol
LogP5.26
Rot. Bonds14

About (2S,5S)-1-phenylpentadecane-2,5-diol

(2S,5S)-1-phenylpentadecane-2,5-diol (PubChem CID 98091747) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (2S,5S)-1-phenylpentadecane-2,5-diol.

Molecular Properties

Compound Name(2S,5S)-1-phenylpentadecane-2,5-diol
PubChem CID98091747
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(2S,5S)-1-phenylpentadecane-2,5-diol
SMILESCCCCCCCCCC[C@H](O)CC[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-12-15-20(22)16-17-21(23)18-19-13-10-9-11-14-19/h9-11,13-14,20-23H,2-8,12,15-18H2,1H3/t20-,21-/m0/s1
InChIKeyWYVJMQCITBRSFF-SFTDATJTSA-N
XLogP5.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(benzylamino)decan-2-ol
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1-(benzylamino)octan-2-ol
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(2S)-1-(benzylamino)dodecan-2-ol
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CID 159185106
5-hydroxy-2-phenylmethoxyoctadecanoic acid
CID 101300015
2-benzyltetradecylbenzene
CID 22920205
1-(3-bromophenyl)octan-2-ol
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1-[3-(trifluoromethyl)phenyl]octan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-phenylpentadecane-2,5-diol?
The IUPAC name of (2S,5S)-1-phenylpentadecane-2,5-diol (CID 98091747) is (2S,5S)-1-phenylpentadecane-2,5-diol.
What is the SMILES notation for (2S,5S)-1-phenylpentadecane-2,5-diol?
The canonical SMILES for (2S,5S)-1-phenylpentadecane-2,5-diol is CCCCCCCCCC[C@H](O)CC[C@H](O)Cc1ccccc1.
What is the InChIKey of (2S,5S)-1-phenylpentadecane-2,5-diol?
The InChIKey is WYVJMQCITBRSFF-SFTDATJTSA-N. The full InChI is InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-12-15-20(22)16-17-21(23)18-19-13-10-9-11-14-19/h9-11,13-14,20-23H,2-8,12,15-18H2,1H3/t20-,21-/m0/s1.
What are the key properties of (2S,5S)-1-phenylpentadecane-2,5-diol?
(2S,5S)-1-phenylpentadecane-2,5-diol has a molecular weight of 320.52 g/mol, XLogP of 5.26, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-phenylpentadecane-2,5-diol is sourced from PubChem (CID 98091747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).