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

C17H30O5 — CID 163024862

IUPAC[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@H](CO)OC(=O)/C(=C\C)/C
InChIInChI=1S/C17H30O5/c1-4-6-7-8-9-10-11-16(19)21-13-15(12-18)22-17(20)14(3)5-2/h5,15,18H,4,6-13H2,1-3H3/b14-5-/t15-/m0/s1
InChIKeyCXSSUXCRTZBIEY-AGKVCYSUSA-N
MW314.40 g/mol
LogP4.10
Rot. Bonds14

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

[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate (PubChem CID 163024862) has the molecular formula C17H30O5 and a molecular weight of 314.40 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate
PubChem CID163024862
Molecular FormulaC17H30O5
Molecular Weight314.40 g/mol
Exact Mass314.21
IUPAC Name[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@H](CO)OC(=O)/C(=C\C)/C
InChIInChI=1S/C17H30O5/c1-4-6-7-8-9-10-11-16(19)21-13-15(12-18)22-17(20)14(3)5-2/h5,15,18H,4,6-13H2,1-3H3/b14-5-/t15-/m0/s1
InChIKeyCXSSUXCRTZBIEY-AGKVCYSUSA-N
XLogP4.10
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.10
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] nonanoate?
The IUPAC name of [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate (CID 163024862) is [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@H](CO)OC(=O)/C(=C\C)/C.
What is the InChIKey of [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate?
The InChIKey is CXSSUXCRTZBIEY-AGKVCYSUSA-N. The full InChI is InChI=1S/C17H30O5/c1-4-6-7-8-9-10-11-16(19)21-13-15(12-18)22-17(20)14(3)5-2/h5,15,18H,4,6-13H2,1-3H3/b14-5-/t15-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate?
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate has a molecular weight of 314.40 g/mol, XLogP of 4.10, 14 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] nonanoate is sourced from PubChem (CID 163024862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).