(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol

C24H42O3 — CID 95907091

IUPAC(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCc1ccc(OC[C@H](O)CO)cc1
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25/h16-19,23,25-26H,2-15,20-21H2,1H3/t23-/m1/s1
InChIKeyDVARIDCYJRKBHF-HSZRJFAPSA-N
MW378.60 g/mol
LogP6.05
Rot. Bonds18

About (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol

(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol (PubChem CID 95907091) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
PubChem CID95907091
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCCc1ccc(OC[C@H](O)CO)cc1
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25/h16-19,23,25-26H,2-15,20-21H2,1H3/t23-/m1/s1
InChIKeyDVARIDCYJRKBHF-HSZRJFAPSA-N
XLogP6.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol
CID 68605102
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(4-nonylphenoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-ol
CID 102126517
1-hexoxy-4-pentylbenzene
CID 54277450
1-(4-nonylphenoxy)propane-1,2,3-triol
CID 19848413
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
CID 67744686
1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol
CID 19105692
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol?
The IUPAC name of (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol (CID 95907091) is (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol.
What is the SMILES notation for (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol?
The canonical SMILES for (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol is CCCCCCCCCCCCCCCc1ccc(OC[C@H](O)CO)cc1.
What is the InChIKey of (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol?
The InChIKey is DVARIDCYJRKBHF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25/h16-19,23,25-26H,2-15,20-21H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol?
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol has a molecular weight of 378.60 g/mol, XLogP of 6.05, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-pentadecylphenoxy)propane-1,2-diol is sourced from PubChem (CID 95907091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).