(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate

C37H72O5 — CID 118906243

IUPAC(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)37(41)35(33-38)42-36(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,37-38,41H,3-33H2,1-2H3
InChIKeyWGFCAJWFRBATLJ-UHFFFAOYSA-N
MW596.98 g/mol
LogP10.56
Rot. Bonds34

About (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate

(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate (PubChem CID 118906243) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate.

Molecular Properties

Compound Name(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
PubChem CID118906243
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)37(41)35(33-38)42-36(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,37-38,41H,3-33H2,1-2H3
InChIKeyWGFCAJWFRBATLJ-UHFFFAOYSA-N
XLogP10.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
CID 86308050
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
[(2R,3R,4R,5S)-1,3,4,5,6-pentahydroxy-4-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527929
(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate
CID 173478632
[(Z)-1,3-dihydroxy-4-oxohenicos-12-en-2-yl] acetate
CID 87186714
[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
CID 87321160
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[(2R,3S,4S,5R)-1,3,4,5,6-pentahydroxy-5-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527916
[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
CID 175157388
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242
(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360
5-decanoyloxyoctan-4-yl decanoate
CID 140526612

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate?
The IUPAC name of (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate (CID 118906243) is (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate.
What is the SMILES notation for (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate?
The canonical SMILES for (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate is CCCCCCCCCCCCCCCCCC(=O)C(O)C(CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate?
The InChIKey is WGFCAJWFRBATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)37(41)35(33-38)42-36(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,37-38,41H,3-33H2,1-2H3.
What are the key properties of (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate?
(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate has a molecular weight of 596.98 g/mol, XLogP of 10.56, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate is sourced from PubChem (CID 118906243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).