[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate

C20H34O5 — CID 71457966

IUPAC[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
SMILESCCCCCCCC/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIInChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-16-13-17(25-20(16)23)18(14-21)24-19(22)12-15(2)3/h11,15,17-18,21H,4-10,12-14H2,1-3H3/b16-11+/t17?,18-/m0/s1
InChIKeyJRWOBMZCPLANAH-FSKUKKBSSA-N
MW354.49 g/mol
LogP3.93
Rot. Bonds12

About [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate

[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate (PubChem CID 71457966) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
PubChem CID71457966
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
SMILESCCCCCCCC/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIInChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-16-13-17(25-20(16)23)18(14-21)24-19(22)12-15(2)3/h11,15,17-18,21H,4-10,12-14H2,1-3H3/b16-11+/t17?,18-/m0/s1
InChIKeyJRWOBMZCPLANAH-FSKUKKBSSA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.93
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 [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
The IUPAC name of [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate (CID 71457966) is [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate is CCCCCCCC/C=C1\CC([C@H](CO)OC(=O)CC(C)C)OC1=O.
What is the InChIKey of [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
The InChIKey is JRWOBMZCPLANAH-FSKUKKBSSA-N. The full InChI is InChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-16-13-17(25-20(16)23)18(14-21)24-19(22)12-15(2)3/h11,15,17-18,21H,4-10,12-14H2,1-3H3/b16-11+/t17?,18-/m0/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate?
[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate has a molecular weight of 354.49 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate is sourced from PubChem (CID 71457966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).