[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate

C19H36O4 — CID 26500336

IUPAC[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate
SMILESC=CCCCCCCCCCCC[C@H](C[C@@H](O)CO)OC(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3/t18-,19-/m1/s1
InChIKeyMFLWBVVCOWPUBA-RTBURBONSA-N
MW328.49 g/mol
LogP4.14
Rot. Bonds16

About [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate

[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate (PubChem CID 26500336) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate
PubChem CID26500336
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate
SMILESC=CCCCCCCCCCCC[C@H](C[C@@H](O)CO)OC(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3/t18-,19-/m1/s1
InChIKeyMFLWBVVCOWPUBA-RTBURBONSA-N
XLogP4.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

16-Heptadecene-1,2,4-triol, 1-acetate, (2S,4S)-
CID 25107527
2,4-Dihydroxyheptadec-16-enyl acetate
CID 3624980
Avocadene 4-acetate
CID 45360076
Avocatin A
CID 6710728
1-Palmityl-2-arachidonoyl-sn-glycerol
CID 16759358
16-Heptadecene-1,2,4-triol, 2-acetate
CID 45360032
(2R,4R)-1-Acetoxy-2,4-dihydroxyheptadec-16-ene; AcO-avocadene; Avocadene acetate
CID 40469824
Ciryneol A
CID 15730329
[(8S,9R,10S)-10-acetyloxy-9-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 14863184
[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 162877578
[(3S,8R,9R,10R)-3,8,10-trihydroxyheptadec-1-en-4,6-diyn-9-yl] acetate
CID 162916937
[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate
CID 162921740

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate?
The IUPAC name of [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate (CID 26500336) is [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate.
What is the SMILES notation for [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate?
The canonical SMILES for [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate is C=CCCCCCCCCCCC[C@H](C[C@@H](O)CO)OC(C)=O.
What is the InChIKey of [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate?
The InChIKey is MFLWBVVCOWPUBA-RTBURBONSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3/t18-,19-/m1/s1.
What are the key properties of [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate?
[(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate has a molecular weight of 328.49 g/mol, XLogP of 4.14, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1,2-dihydroxyheptadec-16-en-4-yl] acetate is sourced from PubChem (CID 26500336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).