hexacosan-1-ol;2-hydroxypropanoic acid

C29H60O4 — CID 175494686

IUPAChexacosan-1-ol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C26H54O.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27;1-2(4)3(5)6/h27H,2-26H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyBQWCARXREAJBAX-UHFFFAOYSA-N
MW472.80 g/mol
LogP8.81
Rot. Bonds25

About hexacosan-1-ol;2-hydroxypropanoic acid

hexacosan-1-ol;2-hydroxypropanoic acid (PubChem CID 175494686) has the molecular formula C29H60O4 and a molecular weight of 472.80 g/mol. Its IUPAC name is hexacosan-1-ol;2-hydroxypropanoic acid.

Molecular Properties

Compound Namehexacosan-1-ol;2-hydroxypropanoic acid
PubChem CID175494686
Molecular FormulaC29H60O4
Molecular Weight472.80 g/mol
Exact Mass472.45
IUPAC Namehexacosan-1-ol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C26H54O.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27;1-2(4)3(5)6/h27H,2-26H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyBQWCARXREAJBAX-UHFFFAOYSA-N
XLogP8.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 158306418
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CID 88700123
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CID 159802705
2-(4-hydroxybutyl)octadecanoic acid
CID 88766543
2-(10-hydroxydecyl)icosanoic acid
CID 87534717
carbamic acid;octan-1-ol
CID 175180386
octadecan-1-ol;propanoic acid
CID 158858583
heptan-1-ol;nonan-1-ol
CID 160785033
octan-1-ol;pentane-1,5-diol
CID 174867151
hexadecane;hexadecan-1-ol
CID 22418546
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398

Frequently Asked Questions

What is the IUPAC name of hexacosan-1-ol;2-hydroxypropanoic acid?
The IUPAC name of hexacosan-1-ol;2-hydroxypropanoic acid (CID 175494686) is hexacosan-1-ol;2-hydroxypropanoic acid.
What is the SMILES notation for hexacosan-1-ol;2-hydroxypropanoic acid?
The canonical SMILES for hexacosan-1-ol;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of hexacosan-1-ol;2-hydroxypropanoic acid?
The InChIKey is BQWCARXREAJBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27;1-2(4)3(5)6/h27H,2-26H2,1H3;2,4H,1H3,(H,5,6).
What are the key properties of hexacosan-1-ol;2-hydroxypropanoic acid?
hexacosan-1-ol;2-hydroxypropanoic acid has a molecular weight of 472.80 g/mol, XLogP of 8.81, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosan-1-ol;2-hydroxypropanoic acid is sourced from PubChem (CID 175494686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).