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

C18H32O5 — CID 163029720

IUPAC[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
SMILESC/C=C(/C)C(=O)O[C@H](CO)COC(=O)CCCCCCC(C)C
InChIInChI=1S/C18H32O5/c1-5-15(4)18(21)23-16(12-19)13-22-17(20)11-9-7-6-8-10-14(2)3/h5,14,16,19H,6-13H2,1-4H3/b15-5-/t16-/m1/s1
InChIKeyMCMISHWWUSQRJY-STJUIISESA-N
MW328.45 g/mol
LogP3.40
Rot. Bonds12

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

[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate (PubChem CID 163029720) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
PubChem CID163029720
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
SMILESC/C=C(/C)C(=O)O[C@H](CO)COC(=O)CCCCCCC(C)C
InChIInChI=1S/C18H32O5/c1-5-15(4)18(21)23-16(12-19)13-22-17(20)11-9-7-6-8-10-14(2)3/h5,14,16,19H,6-13H2,1-4H3/b15-5-/t16-/m1/s1
InChIKeyMCMISHWWUSQRJY-STJUIISESA-N
XLogP3.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
The IUPAC name of [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate (CID 163029720) is [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate.
What is the SMILES notation for [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
The canonical SMILES for [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate is C/C=C(/C)C(=O)O[C@H](CO)COC(=O)CCCCCCC(C)C.
What is the InChIKey of [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
The InChIKey is MCMISHWWUSQRJY-STJUIISESA-N. The full InChI is InChI=1S/C18H32O5/c1-5-15(4)18(21)23-16(12-19)13-22-17(20)11-9-7-6-8-10-14(2)3/h5,14,16,19H,6-13H2,1-4H3/b15-5-/t16-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate?
[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate has a molecular weight of 328.45 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate is sourced from PubChem (CID 163029720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).