[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate

C20H34O6 — CID 162940960

IUPAC[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
SMILESC/C=C(/C)C(=O)O[C@H](COC(C)=O)COC(=O)CCCCCCC(C)C
InChIInChI=1S/C20H34O6/c1-6-16(4)20(23)26-18(13-24-17(5)21)14-25-19(22)12-10-8-7-9-11-15(2)3/h6,15,18H,7-14H2,1-5H3/b16-6-/t18-/m1/s1
InChIKeyFOAWEIORASVSBJ-YWXGMFSMSA-N
MW370.49 g/mol
LogP3.97
Rot. Bonds13

About [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate

[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate (PubChem CID 162940960) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate.

Molecular Properties

Compound Name[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
PubChem CID162940960
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
SMILESC/C=C(/C)C(=O)O[C@H](COC(C)=O)COC(=O)CCCCCCC(C)C
InChIInChI=1S/C20H34O6/c1-6-16(4)20(23)26-18(13-24-17(5)21)14-25-19(22)12-10-8-7-9-11-15(2)3/h6,15,18H,7-14H2,1-5H3/b16-6-/t18-/m1/s1
InChIKeyFOAWEIORASVSBJ-YWXGMFSMSA-N
XLogP3.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
The IUPAC name of [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate (CID 162940960) is [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate.
What is the SMILES notation for [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
The canonical SMILES for [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate is C/C=C(/C)C(=O)O[C@H](COC(C)=O)COC(=O)CCCCCCC(C)C.
What is the InChIKey of [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
The InChIKey is FOAWEIORASVSBJ-YWXGMFSMSA-N. The full InChI is InChI=1S/C20H34O6/c1-6-16(4)20(23)26-18(13-24-17(5)21)14-25-19(22)12-10-8-7-9-11-15(2)3/h6,15,18H,7-14H2,1-5H3/b16-6-/t18-/m1/s1.
What are the key properties of [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate has a molecular weight of 370.49 g/mol, XLogP of 3.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate is sourced from PubChem (CID 162940960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).