(4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione

C17H24O5 — CID 118657499

IUPAC(4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione
SMILESC/C=C(/C)C1C/C=C(\C)C(O)C(O)C(=O)/C=C/C(C)C(=O)O1
InChIInChI=1S/C17H24O5/c1-5-10(2)14-9-7-11(3)15(19)16(20)13(18)8-6-12(4)17(21)22-14/h5-8,12,14-16,19-20H,9H2,1-4H3/b8-6+,10-5-,11-7+
InChIKeyPCTHVEXGBNLGKT-QUZZBHBQSA-N
MW308.37 g/mol
LogP1.70
Rot. Bonds1

About (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione

(4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione (PubChem CID 118657499) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione.

Molecular Properties

Compound Name(4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione
PubChem CID118657499
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione
SMILESC/C=C(/C)C1C/C=C(\C)C(O)C(O)C(=O)/C=C/C(C)C(=O)O1
InChIInChI=1S/C17H24O5/c1-5-10(2)14-9-7-11(3)15(19)16(20)13(18)8-6-12(4)17(21)22-14/h5-8,12,14-16,19-20H,9H2,1-4H3/b8-6+,10-5-,11-7+
InChIKeyPCTHVEXGBNLGKT-QUZZBHBQSA-N
XLogP1.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione?
The IUPAC name of (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione (CID 118657499) is (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione.
What is the SMILES notation for (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione?
The canonical SMILES for (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione is C/C=C(/C)C1C/C=C(\C)C(O)C(O)C(=O)/C=C/C(C)C(=O)O1.
What is the InChIKey of (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione?
The InChIKey is PCTHVEXGBNLGKT-QUZZBHBQSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-10(2)14-9-7-11(3)15(19)16(20)13(18)8-6-12(4)17(21)22-14/h5-8,12,14-16,19-20H,9H2,1-4H3/b8-6+,10-5-,11-7+.
What are the key properties of (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione?
(4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione has a molecular weight of 308.37 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione is sourced from PubChem (CID 118657499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).