2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid

C30H54O5 — CID 68846605

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H40O2.C6H14O3/c25-24(26)22-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19-23-20-16-14-17-21-23;1-2-6(3-7,4-8)5-9/h14,16-17,20-21H,1-13,15,18-19,22H2,(H,25,26);7-9H,2-5H2,1H3
InChIKeyCINJOXWLIDCENJ-UHFFFAOYSA-N
MW494.76 g/mol
LogP6.91
Rot. Bonds22

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid (PubChem CID 68846605) 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;18-phenyloctadecanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
PubChem CID68846605
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H40O2.C6H14O3/c25-24(26)22-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19-23-20-16-14-17-21-23;1-2-6(3-7,4-8)5-9/h14,16-17,20-21H,1-13,15,18-19,22H2,(H,25,26);7-9H,2-5H2,1H3
InChIKeyCINJOXWLIDCENJ-UHFFFAOYSA-N
XLogP6.91
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 56.91
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

15-phenylpentadecanoic acid
CID 2737151
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
CID 155387606
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol
CID 45157523
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
7-(4-iodophenyl)heptanoic acid
CID 177483295
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid (CID 68846605) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid is CCC(CO)(CO)CO.O=C(O)CCCCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid?
The InChIKey is CINJOXWLIDCENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2.C6H14O3/c25-24(26)22-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19-23-20-16-14-17-21-23;1-2-6(3-7,4-8)5-9/h14,16-17,20-21H,1-13,15,18-19,22H2,(H,25,26);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid has a molecular weight of 494.76 g/mol, XLogP of 6.91, 22 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;18-phenyloctadecanoic acid is sourced from PubChem (CID 68846605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).