(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione

C14H18O3 — CID 146682554

IUPAC(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione
SMILESC/C=C/C=C/C=C(\C)[C@H]1OC(=O)CC(=O)[C@H]1C
InChIInChI=1S/C14H18O3/c1-4-5-6-7-8-10(2)14-11(3)12(15)9-13(16)17-14/h4-8,11,14H,9H2,1-3H3/b5-4+,7-6+,10-8+/t11-,14-/m1/s1
InChIKeyDXBJPNHJQDZLKI-DVJPBPTDSA-N
MW234.30 g/mol
LogP2.59
Rot. Bonds3

About (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione

(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione (PubChem CID 146682554) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione
PubChem CID146682554
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione
SMILESC/C=C/C=C/C=C(\C)[C@H]1OC(=O)CC(=O)[C@H]1C
InChIInChI=1S/C14H18O3/c1-4-5-6-7-8-10(2)14-11(3)12(15)9-13(16)17-14/h4-8,11,14H,9H2,1-3H3/b5-4+,7-6+,10-8+/t11-,14-/m1/s1
InChIKeyDXBJPNHJQDZLKI-DVJPBPTDSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione?
The IUPAC name of (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione (CID 146682554) is (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione.
What is the SMILES notation for (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione?
The canonical SMILES for (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione is C/C=C/C=C/C=C(\C)[C@H]1OC(=O)CC(=O)[C@H]1C.
What is the InChIKey of (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione?
The InChIKey is DXBJPNHJQDZLKI-DVJPBPTDSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-5-6-7-8-10(2)14-11(3)12(15)9-13(16)17-14/h4-8,11,14H,9H2,1-3H3/b5-4+,7-6+,10-8+/t11-,14-/m1/s1.
What are the key properties of (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione?
(5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione has a molecular weight of 234.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-methyl-6-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxane-2,4-dione is sourced from PubChem (CID 146682554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).