methyl (E,2R)-2-acetyloxyhexadec-3-enoate

C19H34O4 — CID 102491537

IUPACmethyl (E,2R)-2-acetyloxyhexadec-3-enoate
SMILESCCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19(21)22-3)23-17(2)20/h15-16,18H,4-14H2,1-3H3/b16-15+/t18-/m1/s1
InChIKeyKBHOTRRYSFKJMA-WXWBBQJKSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds14

About methyl (E,2R)-2-acetyloxyhexadec-3-enoate

methyl (E,2R)-2-acetyloxyhexadec-3-enoate (PubChem CID 102491537) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl (E,2R)-2-acetyloxyhexadec-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-acetyloxyhexadec-3-enoate
PubChem CID102491537
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl (E,2R)-2-acetyloxyhexadec-3-enoate
SMILESCCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19(21)22-3)23-17(2)20/h15-16,18H,4-14H2,1-3H3/b16-15+/t18-/m1/s1
InChIKeyKBHOTRRYSFKJMA-WXWBBQJKSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
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

[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
CID 10579584
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
(Z,2R)-2-(methoxymethoxy)octadec-3-enoic acid
CID 11057009
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-acetyloxyhexadec-3-enoate?
The IUPAC name of methyl (E,2R)-2-acetyloxyhexadec-3-enoate (CID 102491537) is methyl (E,2R)-2-acetyloxyhexadec-3-enoate.
What is the SMILES notation for methyl (E,2R)-2-acetyloxyhexadec-3-enoate?
The canonical SMILES for methyl (E,2R)-2-acetyloxyhexadec-3-enoate is CCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E,2R)-2-acetyloxyhexadec-3-enoate?
The InChIKey is KBHOTRRYSFKJMA-WXWBBQJKSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19(21)22-3)23-17(2)20/h15-16,18H,4-14H2,1-3H3/b16-15+/t18-/m1/s1.
What are the key properties of methyl (E,2R)-2-acetyloxyhexadec-3-enoate?
methyl (E,2R)-2-acetyloxyhexadec-3-enoate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-acetyloxyhexadec-3-enoate is sourced from PubChem (CID 102491537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).