2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid

C50H96O5 — CID 175767878

IUPAC2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCC)C(O)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H96O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46(47(51)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)50(55,49(53)54)48(52)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46,55H,4-45H2,1-3H3,(H,53,54)
InChIKeyBBQFTRMBQKNGHH-UHFFFAOYSA-N
MW777.31 g/mol
LogP16.00
Rot. Bonds46

About 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid

2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid (PubChem CID 175767878) has the molecular formula C50H96O5 and a molecular weight of 777.31 g/mol. Its IUPAC name is 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid.

Molecular Properties

Compound Name2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid
PubChem CID175767878
Molecular FormulaC50H96O5
Molecular Weight777.31 g/mol
Exact Mass776.73
IUPAC Name2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCC)C(O)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H96O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46(47(51)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)50(55,49(53)54)48(52)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46,55H,4-45H2,1-3H3,(H,53,54)
InChIKeyBBQFTRMBQKNGHH-UHFFFAOYSA-N
XLogP16.00
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.31
LogP ≤ 516.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
5-(trifluoromethyl)undecan-6-one
CID 14914268
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
2-octanoylhexadecanoic acid
CID 159011592
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298

Frequently Asked Questions

What is the IUPAC name of 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid?
The IUPAC name of 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid (CID 175767878) is 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid.
What is the SMILES notation for 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid?
The canonical SMILES for 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid is CCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCC)C(O)(C(=O)O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid?
The InChIKey is BBQFTRMBQKNGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46(47(51)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)50(55,49(53)54)48(52)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46,55H,4-45H2,1-3H3,(H,53,54).
What are the key properties of 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid?
2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid has a molecular weight of 777.31 g/mol, XLogP of 16.00, 46 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid is sourced from PubChem (CID 175767878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).