2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol

C24H42O4 — CID 175332713

IUPAC2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCOC(c1ccccc1)C(CO)(CO)CO
InChIInChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-28-23(22-16-13-12-14-17-22)24(19-25,20-26)21-27/h12-14,16-17,23,25-27H,2-11,15,18-21H2,1H3
InChIKeyPERWHHSUACBPGS-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.02
Rot. Bonds18

About 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol

2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol (PubChem CID 175332713) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
PubChem CID175332713
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCOC(c1ccccc1)C(CO)(CO)CO
InChIInChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-28-23(22-16-13-12-14-17-22)24(19-25,20-26)21-27/h12-14,16-17,23,25-27H,2-11,15,18-21H2,1H3
InChIKeyPERWHHSUACBPGS-UHFFFAOYSA-N
XLogP5.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
1-dodecoxyhexylbenzene
CID 174774790
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
1-pentoxypropylbenzene
CID 57033372
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
1-pentoxyethylbenzene;hydrate
CID 174634303
1-pentoxybutylbenzene
CID 173061669
[chloro(pentoxy)methyl]benzene
CID 141305175

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol (CID 175332713) is 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol is CCCCCCCCCCCCCOC(c1ccccc1)C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol?
The InChIKey is PERWHHSUACBPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-28-23(22-16-13-12-14-17-22)24(19-25,20-26)21-27/h12-14,16-17,23,25-27H,2-11,15,18-21H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol has a molecular weight of 394.60 g/mol, XLogP of 5.02, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol is sourced from PubChem (CID 175332713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).