(5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one

C12H18O2 — CID 76958266

IUPAC(5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one
SMILESCC/C=C\C/C=C\C[C@@H]1CCC(=O)O1
InChIInChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-/t11-/m1/s1
InChIKeyYNHBLISDDXOUDQ-GRBDCXSLSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds5

About (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one

(5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one (PubChem CID 76958266) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one
PubChem CID76958266
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one
SMILESCC/C=C\C/C=C\C[C@@H]1CCC(=O)O1
InChIInChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-/t11-/m1/s1
InChIKeyYNHBLISDDXOUDQ-GRBDCXSLSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hexenyl hexanoate, (3Z)-
CID 5352543
3-Hexenyl hexanoate, (3E)-
CID 5352975
cis-6-Dodecen-4-olide
CID 5352428
7-Decen-4-olide, (Z)-
CID 6019677
6,9-Dodecadien-4-olide, (6Z,9Z)-
CID 12980879
(z)-9-Octadecen-4-olide
CID 11460191
9Z-octadecadien-4R-olide
CID 11323473
Trans-eldanolide
CID 11008321
Dihydro-5-(2-octenyl)-2(3H)-furanone
CID 5853952
9-Octadecen-4-olide
CID 5278449
6-Nonen-4-olide, (Z)-
CID 6428855
(e)-Dodec-5-en-4-olide
CID 18466382

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one (CID 76958266) is (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one is CC/C=C\C/C=C\C[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one?
The InChIKey is YNHBLISDDXOUDQ-GRBDCXSLSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3-,7-6-/t11-/m1/s1.
What are the key properties of (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one?
(5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-one is sourced from PubChem (CID 76958266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).