(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate

C22H40O7 — CID 173478632

IUPAC(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)C(O)C(=O)C(O)=CO
InChIInChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-19(17-24)22(28)21(27)18(25)16-23/h16,19,22-25,28H,2-15,17H2,1H3
InChIKeyLWJKBUJXAYCOEE-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.26
Rot. Bonds19

About (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate

(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate (PubChem CID 173478632) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate.

Molecular Properties

Compound Name(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate
PubChem CID173478632
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)C(O)C(=O)C(O)=CO
InChIInChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-19(17-24)22(28)21(27)18(25)16-23/h16,19,22-25,28H,2-15,17H2,1H3
InChIKeyLWJKBUJXAYCOEE-UHFFFAOYSA-N
XLogP4.26
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
CID 175157388
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dihydroxymethyl nonanoate
CID 118275765
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
1-hydroxypropan-2-yl henicosanoate
CID 102118706

Frequently Asked Questions

What is the IUPAC name of (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate?
The IUPAC name of (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate (CID 173478632) is (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate.
What is the SMILES notation for (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate?
The canonical SMILES for (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CO)C(O)C(=O)C(O)=CO.
What is the InChIKey of (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate?
The InChIKey is LWJKBUJXAYCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-19(17-24)22(28)21(27)18(25)16-23/h16,19,22-25,28H,2-15,17H2,1H3.
What are the key properties of (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate?
(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate has a molecular weight of 416.56 g/mol, XLogP of 4.26, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate is sourced from PubChem (CID 173478632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).