ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate

C22H34O6 — CID 23344866

IUPACethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)/C=C/c1oc(C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C22H34O6/c1-4-6-8-11-18(23)13-14-20-22(19(24)16-17(3)28-20)27-15-10-7-9-12-21(25)26-5-2/h13-14,16,18,23H,4-12,15H2,1-3H3/b14-13+
InChIKeyJXQDCSJFXWTMQL-BUHFOSPRSA-N
MW394.51 g/mol
LogP4.40
Rot. Bonds14

About ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate

ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate (PubChem CID 23344866) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate
PubChem CID23344866
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Nameethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate
SMILESCCCCCC(O)/C=C/c1oc(C)cc(=O)c1OCCCCCC(=O)OCC
InChIInChI=1S/C22H34O6/c1-4-6-8-11-18(23)13-14-20-22(19(24)16-17(3)28-20)27-15-10-7-9-12-21(25)26-5-2/h13-14,16,18,23H,4-12,15H2,1-3H3/b14-13+
InChIKeyJXQDCSJFXWTMQL-BUHFOSPRSA-N
XLogP4.40
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate with MolForge

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Related Compounds

Macrolactin F
CID 23247215
Macrolactin N
CID 16046174
Macrolactin K
CID 10318941
[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
CID 86287607
[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate
CID 86287608
[(2R,3E,5R,6R,7E,9E,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate
CID 145962713
Xylapyrone A
CID 139586621
4-Hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one
CID 91825622
8,14-Dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
CID 72731979
Linfuranone B
CID 139590059
6,7-diketothiomarinolic acid C6
CID 156581399
(3Z,5E,8S,9E,11Z,19E,24R)-8-hydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
CID 162985008

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate (CID 23344866) is ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate is CCCCCC(O)/C=C/c1oc(C)cc(=O)c1OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate?
The InChIKey is JXQDCSJFXWTMQL-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H34O6/c1-4-6-8-11-18(23)13-14-20-22(19(24)16-17(3)28-20)27-15-10-7-9-12-21(25)26-5-2/h13-14,16,18,23H,4-12,15H2,1-3H3/b14-13+.
What are the key properties of ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate?
ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate has a molecular weight of 394.51 g/mol, XLogP of 4.40, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(E)-3-hydroxyoct-1-enyl]-6-methyl-4-oxopyran-3-yl]oxyhexanoate is sourced from PubChem (CID 23344866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).