(4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one

C14H22O3 — CID 101392590

IUPAC(4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one
SMILESCC/C=C/CCCC[C@H]1CC(=O)O[C@H]1C(C)=O
InChIInChI=1S/C14H22O3/c1-3-4-5-6-7-8-9-12-10-13(16)17-14(12)11(2)15/h4-5,12,14H,3,6-10H2,1-2H3/b5-4+/t12-,14-/m0/s1
InChIKeyUDNBKBPNBFQPMP-ZWYFHCDOSA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds7

About (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one

(4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one (PubChem CID 101392590) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one
PubChem CID101392590
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one
SMILESCC/C=C/CCCC[C@H]1CC(=O)O[C@H]1C(C)=O
InChIInChI=1S/C14H22O3/c1-3-4-5-6-7-8-9-12-10-13(16)17-14(12)11(2)15/h4-5,12,14H,3,6-10H2,1-2H3/b5-4+/t12-,14-/m0/s1
InChIKeyUDNBKBPNBFQPMP-ZWYFHCDOSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
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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Related Compounds

Oxopelenolide a
CID 12304831
(3R,3aR,6E,10R,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 163003863
(3R,3aS,6E,10R,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 163003865
propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639
Ketopelenolide A
CID 6449985
ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14311118
(3R,3aR,6Z,10R,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 101677436
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
(3S,3aR,6E,10S,11aS)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 163003862
(3R,3aS,6E,10S,11aR)-3,6,10-Trimethyl-3a,5,8,10,11,11a-hexahydrocyclodeca[b]furan-2,9(3H,4H)-dione
CID 163003864
4-(3-oxobutyl)-3-[(E)-prop-1-enyl]tetrahydrofuran-2-one
CID 86573696
Ethyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 53804604

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one?
The IUPAC name of (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one (CID 101392590) is (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one is CC/C=C/CCCC[C@H]1CC(=O)O[C@H]1C(C)=O.
What is the InChIKey of (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one?
The InChIKey is UDNBKBPNBFQPMP-ZWYFHCDOSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-4-5-6-7-8-9-12-10-13(16)17-14(12)11(2)15/h4-5,12,14H,3,6-10H2,1-2H3/b5-4+/t12-,14-/m0/s1.
What are the key properties of (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one?
(4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-acetyl-4-[(E)-oct-5-enyl]oxolan-2-one is sourced from PubChem (CID 101392590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).