11-decyltetracosan-11-ol;2-hydroxybutanedioic acid

C38H76O6 — CID 175272313

IUPAC11-decyltetracosan-11-ol;2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCC(O)(CCCCCCCCCC)CCCCCCCCCC.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C34H70O.C4H6O5/c1-4-7-10-13-16-19-20-21-24-27-30-33-34(35,31-28-25-22-17-14-11-8-5-2)32-29-26-23-18-15-12-9-6-3;5-2(4(8)9)1-3(6)7/h35H,4-33H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyMBTJVFWLYVUIDV-UHFFFAOYSA-N
MW629.02 g/mol
LogP11.39
Rot. Bonds33

About 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid

11-decyltetracosan-11-ol;2-hydroxybutanedioic acid (PubChem CID 175272313) has the molecular formula C38H76O6 and a molecular weight of 629.02 g/mol. Its IUPAC name is 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name11-decyltetracosan-11-ol;2-hydroxybutanedioic acid
PubChem CID175272313
Molecular FormulaC38H76O6
Molecular Weight629.02 g/mol
Exact Mass628.56
IUPAC Name11-decyltetracosan-11-ol;2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCC(O)(CCCCCCCCCC)CCCCCCCCCC.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C34H70O.C4H6O5/c1-4-7-10-13-16-19-20-21-24-27-30-33-34(35,31-28-25-22-17-14-11-8-5-2)32-29-26-23-18-15-12-9-6-3;5-2(4(8)9)1-3(6)7/h35H,4-33H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyMBTJVFWLYVUIDV-UHFFFAOYSA-N
XLogP11.39
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.02
LogP ≤ 511.39
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

7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
N,N-dibutylbutan-1-amine;2-hydroxybutanedioic acid
CID 87903997
2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
CID 174596527
(2S)-2-hydroxy-4-oxodecanoic acid
CID 54543657
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
cobalt;2-hydroxybutanedioic acid
CID 87544145
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
2-hydroxybutanedioic acid;iron
CID 174146167
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757

Frequently Asked Questions

What is the IUPAC name of 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid?
The IUPAC name of 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid (CID 175272313) is 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid.
What is the SMILES notation for 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid?
The canonical SMILES for 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid is CCCCCCCCCCCCCC(O)(CCCCCCCCCC)CCCCCCCCCC.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid?
The InChIKey is MBTJVFWLYVUIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O.C4H6O5/c1-4-7-10-13-16-19-20-21-24-27-30-33-34(35,31-28-25-22-17-14-11-8-5-2)32-29-26-23-18-15-12-9-6-3;5-2(4(8)9)1-3(6)7/h35H,4-33H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid?
11-decyltetracosan-11-ol;2-hydroxybutanedioic acid has a molecular weight of 629.02 g/mol, XLogP of 11.39, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-decyltetracosan-11-ol;2-hydroxybutanedioic acid is sourced from PubChem (CID 175272313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).