5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one

C13H22O3 — CID 139588287

IUPAC5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one
SMILESCC1CC(=O)OC1C/C=C\CCC[C@H](C)O
InChIInChI=1S/C13H22O3/c1-10-9-13(15)16-12(10)8-6-4-3-5-7-11(2)14/h4,6,10-12,14H,3,5,7-9H2,1-2H3/b6-4-/t10?,11-,12?/m0/s1
InChIKeySZYCBJGUAAOPDY-QXZJVKRSSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds6

About 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one

5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one (PubChem CID 139588287) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one
PubChem CID139588287
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one
SMILESCC1CC(=O)OC1C/C=C\CCC[C@H](C)O
InChIInChI=1S/C13H22O3/c1-10-9-13(15)16-12(10)8-6-4-3-5-7-11(2)14/h4,6,10-12,14H,3,5,7-9H2,1-2H3/b6-4-/t10?,11-,12?/m0/s1
InChIKeySZYCBJGUAAOPDY-QXZJVKRSSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
The IUPAC name of 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one (CID 139588287) is 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one.
What is the SMILES notation for 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
The canonical SMILES for 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one is CC1CC(=O)OC1C/C=C\CCC[C@H](C)O.
What is the InChIKey of 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
The InChIKey is SZYCBJGUAAOPDY-QXZJVKRSSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-9-13(15)16-12(10)8-6-4-3-5-7-11(2)14/h4,6,10-12,14H,3,5,7-9H2,1-2H3/b6-4-/t10?,11-,12?/m0/s1.
What are the key properties of 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z,7S)-7-hydroxyoct-2-enyl]-4-methyloxolan-2-one is sourced from PubChem (CID 139588287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).