2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol

C24H42O4 — CID 175512316

IUPAC2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H42O4/c25-19-24(20-26,21-27)22-28-18-14-9-7-5-3-1-2-4-6-8-11-15-23-16-12-10-13-17-23/h10,12-13,16-17,25-27H,1-9,11,14-15,18-22H2
InChIKeyCBZQVOCKRBUYBM-UHFFFAOYSA-N
MW394.60 g/mol
LogP4.50
Rot. Bonds19

About 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol (PubChem CID 175512316) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
PubChem CID175512316
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H42O4/c25-19-24(20-26,21-27)22-28-18-14-9-7-5-3-1-2-4-6-8-11-15-23-16-12-10-13-17-23/h10,12-13,16-17,25-27H,1-9,11,14-15,18-22H2
InChIKeyCBZQVOCKRBUYBM-UHFFFAOYSA-N
XLogP4.50
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.50
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

8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
4-(8-bromooctoxy)butylbenzene
CID 67807190
6-propoxyhexylbenzene
CID 54255597
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
CID 157096254
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol (CID 175512316) is 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol is OCC(CO)(CO)COCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol?
The InChIKey is CBZQVOCKRBUYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c25-19-24(20-26,21-27)22-28-18-14-9-7-5-3-1-2-4-6-8-11-15-23-16-12-10-13-17-23/h10,12-13,16-17,25-27H,1-9,11,14-15,18-22H2.
What are the key properties of 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol has a molecular weight of 394.60 g/mol, XLogP of 4.50, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol is sourced from PubChem (CID 175512316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).