3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid

C27H46O5 — CID 154445294

IUPAC3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCCC(O)C(CO)(CO)C(=O)O
InChIInChI=1S/C27H46O5/c1-21(2)11-8-13-23(4)15-10-17-24(5)16-9-14-22(3)12-6-7-18-25(30)27(19-28,20-29)26(31)32/h11-12,15-16,25,28-30H,6-10,13-14,17-20H2,1-5H3,(H,31,32)
InChIKeyHJNRNNBALAWIQA-UHFFFAOYSA-N
MW450.66 g/mol
LogP5.72
Rot. Bonds17

About 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid

3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid (PubChem CID 154445294) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid
PubChem CID154445294
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCCC(O)C(CO)(CO)C(=O)O
InChIInChI=1S/C27H46O5/c1-21(2)11-8-13-23(4)15-10-17-24(5)16-9-14-22(3)12-6-7-18-25(30)27(19-28,20-29)26(31)32/h11-12,15-16,25,28-30H,6-10,13-14,17-20H2,1-5H3,(H,31,32)
InChIKeyHJNRNNBALAWIQA-UHFFFAOYSA-N
XLogP5.72
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2-hydroxy-2-(hydroxymethyl)-5,9-dimethyldeca-4,8-dienoic acid
CID 173203965
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(6E,10E)-2,2,7,11,15-pentamethylhexadeca-6,10,14-trien-3-ol
CID 126609123
(4E,8E,12E,16E,20E)-2-hydroxy-2,4,8,12,17,21,25-heptamethylhexacosa-4,8,12,16,20,24-hexaenoic acid
CID 176897325
1,1,1-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 72726260
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
CID 124825354

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid?
The IUPAC name of 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid (CID 154445294) is 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid.
What is the SMILES notation for 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid?
The canonical SMILES for 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCCC(O)C(CO)(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid?
The InChIKey is HJNRNNBALAWIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O5/c1-21(2)11-8-13-23(4)15-10-17-24(5)16-9-14-22(3)12-6-7-18-25(30)27(19-28,20-29)26(31)32/h11-12,15-16,25,28-30H,6-10,13-14,17-20H2,1-5H3,(H,31,32).
What are the key properties of 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid?
3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid has a molecular weight of 450.66 g/mol, XLogP of 5.72, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-bis(hydroxymethyl)-8,12,16,20-tetramethylhenicosa-7,11,15,19-tetraenoic acid is sourced from PubChem (CID 154445294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).