4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol

C29H54O7 — CID 174455621

IUPAC4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCO.Cc1cc(O)ccc1C(=O)O.OCC(O)CO
InChIInChI=1S/C18H38O.C8H8O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-4-6(9)2-3-7(5)8(10)11;4-1-3(6)2-5/h19H,2-18H2,1H3;2-4,9H,1H3,(H,10,11);3-6H,1-2H2
InChIKeyVDYJPXILDGKWDT-UHFFFAOYSA-N
MW514.74 g/mol
LogP5.97
Rot. Bonds19

About 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol

4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol (PubChem CID 174455621) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol.

Molecular Properties

Compound Name4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol
PubChem CID174455621
Molecular FormulaC29H54O7
Molecular Weight514.74 g/mol
Exact Mass514.39
IUPAC Name4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCO.Cc1cc(O)ccc1C(=O)O.OCC(O)CO
InChIInChI=1S/C18H38O.C8H8O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-4-6(9)2-3-7(5)8(10)11;4-1-3(6)2-5/h19H,2-18H2,1H3;2-4,9H,1H3,(H,10,11);3-6H,1-2H2
InChIKeyVDYJPXILDGKWDT-UHFFFAOYSA-N
XLogP5.97
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
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CID 70039080
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
4-hexadecyl-2-methylbenzoic acid
CID 57019926
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
2-hexadecan-6-yl-4-hydroxybenzoic acid
CID 66602786
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-hydroxy-2-methyl-N-octan-2-ylbenzamide
CID 103865158
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
4-hydroxy-2-pentylbenzoic acid
CID 23618603
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol?
The IUPAC name of 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol (CID 174455621) is 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol.
What is the SMILES notation for 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol?
The canonical SMILES for 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCCO.Cc1cc(O)ccc1C(=O)O.OCC(O)CO.
What is the InChIKey of 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol?
The InChIKey is VDYJPXILDGKWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C8H8O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-4-6(9)2-3-7(5)8(10)11;4-1-3(6)2-5/h19H,2-18H2,1H3;2-4,9H,1H3,(H,10,11);3-6H,1-2H2.
What are the key properties of 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol?
4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol has a molecular weight of 514.74 g/mol, XLogP of 5.97, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylbenzoic acid;octadecan-1-ol;propane-1,2,3-triol is sourced from PubChem (CID 174455621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).