[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate

C18H32O5 — CID 162915597

IUPAC[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate
SMILESC/C=C(/C)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C18H32O5/c1-4-6-7-8-9-10-11-12-17(20)22-14-16(13-19)23-18(21)15(3)5-2/h5,16,19H,4,6-14H2,1-3H3/b15-5-/t16-/m0/s1
InChIKeySTNLSIJULCNWGP-DNBBOTNYSA-N
MW328.45 g/mol
LogP3.54
Rot. Bonds13

About [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate

[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate (PubChem CID 162915597) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate
PubChem CID162915597
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate
SMILESC/C=C(/C)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCC
InChIInChI=1S/C18H32O5/c1-4-6-7-8-9-10-11-12-17(20)22-14-16(13-19)23-18(21)15(3)5-2/h5,16,19H,4,6-14H2,1-3H3/b15-5-/t16-/m0/s1
InChIKeySTNLSIJULCNWGP-DNBBOTNYSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.54
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 [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate (CID 162915597) is [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate is C/C=C(/C)C(=O)O[C@@H](CO)COC(=O)CCCCCCCCC.
What is the InChIKey of [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate?
The InChIKey is STNLSIJULCNWGP-DNBBOTNYSA-N. The full InChI is InChI=1S/C18H32O5/c1-4-6-7-8-9-10-11-12-17(20)22-14-16(13-19)23-18(21)15(3)5-2/h5,16,19H,4,6-14H2,1-3H3/b15-5-/t16-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate?
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate has a molecular weight of 328.45 g/mol, XLogP of 3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate is sourced from PubChem (CID 162915597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).