[(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate

C23H38O5 — CID 11858543

IUPAC[(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
SMILESCCCCCCCC/C=C/CC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-19(26-18(2)24)20-14-15-21(27-20)22-16-17-23(25)28-22/h10-11,19-22H,3-9,12-17H2,1-2H3/b11-10+/t19-,20-,21+,22+/m0/s1
InChIKeyOVSSDNNTQGAPNA-XRXMAVHFSA-N
MW394.55 g/mol
LogP5.26
Rot. Bonds13

About [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate

[(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate (PubChem CID 11858543) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
PubChem CID11858543
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name[(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
SMILESCCCCCCCC/C=C/CC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-19(26-18(2)24)20-14-15-21(27-20)22-16-17-23(25)28-22/h10-11,19-22H,3-9,12-17H2,1-2H3/b11-10+/t19-,20-,21+,22+/m0/s1
InChIKeyOVSSDNNTQGAPNA-XRXMAVHFSA-N
XLogP5.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate with MolForge

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Related Compounds

7-Decen-4-olide
CID 155887632
Tetrahydrofurfuryl oleate
CID 5354270
D-Glucitol, 1,4:3,6-dianhydro-, di-9-octadecenoate, (Z,Z)-
CID 6436335
5-(Palmitoleoyloxy)stearate
CID 126456523
5-(Oleoyloxy)stearate
CID 126456527
5-[(4Z,7Z,10Z,13Z,16Z)-1-hydroxynonadeca-4,7,10,13,16-pentaenyl]oxolan-2-one
CID 44390807
Tetrahydrofurfuryl 9-octadecenoate
CID 6278622
Oxolan-2-ylmethyl octadec-9-enoate
CID 95371
Oleyl 5-oleyloxyeicosanoate
CID 129728533
[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate
CID 134851702
[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
CID 134939602
[(3S,3aR,6R,6aR)-6-[(Z)-octadec-9-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-octadec-9-enoate
CID 20838659

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate?
The IUPAC name of [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate (CID 11858543) is [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate.
What is the SMILES notation for [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate?
The canonical SMILES for [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate is CCCCCCCC/C=C/CC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H]2CCC(=O)O2)O1.
What is the InChIKey of [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate?
The InChIKey is OVSSDNNTQGAPNA-XRXMAVHFSA-N. The full InChI is InChI=1S/C23H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-19(26-18(2)24)20-14-15-21(27-20)22-16-17-23(25)28-22/h10-11,19-22H,3-9,12-17H2,1-2H3/b11-10+/t19-,20-,21+,22+/m0/s1.
What are the key properties of [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate?
[(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate has a molecular weight of 394.55 g/mol, XLogP of 5.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate is sourced from PubChem (CID 11858543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).