2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid

C30H54O5 — CID 68846606

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
SMILESCCC(CO)(CO)CO.CCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H40O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22;1-2-6(3-7,4-8)5-9/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26);7-9H,2-5H2,1H3
InChIKeyVJQYBNAKKPWYKL-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.09
Rot. Bonds21

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid (PubChem CID 68846606) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
PubChem CID68846606
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
SMILESCCC(CO)(CO)CO.CCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H40O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22;1-2-6(3-7,4-8)5-9/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26);7-9H,2-5H2,1H3
InChIKeyVJQYBNAKKPWYKL-UHFFFAOYSA-N
XLogP7.09
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-phenyloctadecanoate
CID 22742145
2-phenyloctadecanoyl chloride
CID 154195260
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
2-(4-fluorophenyl)nonanoic acid
CID 79434490
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)
CID 158848214
2-phenylheptanamide
CID 67221214
7-methyl-2-phenyloctanoic acid
CID 83162771
5-hydroxy-2-phenylpentanoic acid
CID 79006638
2-(3-sulfanylphenyl)decanoic acid
CID 150411220
2-(4-fluorophenyl)heptanoic acid
CID 79435490

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid (CID 68846606) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid is CCC(CO)(CO)CO.CCCCCCCCCCCCCCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid?
The InChIKey is VJQYBNAKKPWYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22;1-2-6(3-7,4-8)5-9/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid has a molecular weight of 494.76 g/mol, XLogP of 7.09, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid is sourced from PubChem (CID 68846606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).