[(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate

C19H36O4 — CID 25107527

IUPAC[(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate
SMILESC=CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3/t18-,19-/m0/s1
InChIKeyNLBYRERHXBTBBR-OALUTQOASA-N
MW328.49 g/mol
LogP4.14
Rot. Bonds16

About [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate

[(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate (PubChem CID 25107527) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate.

Molecular Properties

Compound Name[(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate
PubChem CID25107527
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name[(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate
SMILESC=CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3/t18-,19-/m0/s1
InChIKeyNLBYRERHXBTBBR-OALUTQOASA-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

Monolinolein
CID 6436630
Glyceryl Monooleate
CID 5283468
2-Oleoylglycerol
CID 5319879
2-Linoleoylglycerol
CID 5365676
1-Linolenoylglycerol
CID 5367328
(Z)-docos-13-enoic acid, monoester with glycerol
CID 6438186
2-Monolinolenin
CID 11674746
(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate
CID 12178130
1-Monopalmitolein
CID 9883914
1-Monolinolein
CID 5283469
1-Vaccenoyl-glycerol
CID 53480977
2-Vaccenoyl-glycerol
CID 53480961

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate?
The IUPAC name of [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate (CID 25107527) is [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate.
What is the SMILES notation for [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate?
The canonical SMILES for [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate is C=CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O.
What is the InChIKey of [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate?
The InChIKey is NLBYRERHXBTBBR-OALUTQOASA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3/t18-,19-/m0/s1.
What are the key properties of [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate?
[(2S,4S)-2,4-dihydroxyheptadec-16-enyl] 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 [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] acetate is sourced from PubChem (CID 25107527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).