2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol

C19H32O4 — CID 70520234

IUPAC2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
SMILESCCCCCCCCC(Oc1ccccc1)C(CO)(CO)CO
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-10-13-18(19(14-20,15-21)16-22)23-17-11-8-7-9-12-17/h7-9,11-12,18,20-22H,2-6,10,13-16H2,1H3
InChIKeyIABQUCVHZJYDJS-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.15
Rot. Bonds13

About 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol

2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol (PubChem CID 70520234) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
PubChem CID70520234
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
SMILESCCCCCCCCC(Oc1ccccc1)C(CO)(CO)CO
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-10-13-18(19(14-20,15-21)16-22)23-17-11-8-7-9-12-17/h7-9,11-12,18,20-22H,2-6,10,13-16H2,1H3
InChIKeyIABQUCVHZJYDJS-UHFFFAOYSA-N
XLogP3.15
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.15
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

1,1,1-trifluoropentadecan-2-yloxybenzene
CID 141219706
2-methyl-3-phenoxyhexadecan-2-amine;hydrochloride
CID 175368556
3,3-dimethyldodec-1-en-4-yloxybenzene
CID 158926907
1-phenoxyhexadecan-1-ol
CID 140512988
tetracosan-8-yloxybenzene
CID 154135377
decan-2-yloxybenzene
CID 12838331
undecan-6-yloxybenzene
CID 130316504
2-phenoxynonanenitrile
CID 68573362
1-methoxydecoxybenzene
CID 24977925
(3-bromo-2-methylpentadecan-2-yl)oxybenzene
CID 69017842
4-(1,1,1-triethoxydecan-2-yloxy)phenol
CID 150429547
sodium 2-phenoxyoctadecanoate
CID 141463853

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol (CID 70520234) is 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol is CCCCCCCCC(Oc1ccccc1)C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol?
The InChIKey is IABQUCVHZJYDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-2-3-4-5-6-10-13-18(19(14-20,15-21)16-22)23-17-11-8-7-9-12-17/h7-9,11-12,18,20-22H,2-6,10,13-16H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol has a molecular weight of 324.46 g/mol, XLogP of 3.15, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol is sourced from PubChem (CID 70520234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).