(2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one

C18H24O2 — CID 126607890

IUPAC(2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one
SMILESC/C=C\C1=C(/C=C/C(C)C)C(=O)C/C=C\C/C=C\CO1
InChIInChI=1S/C18H24O2/c1-4-10-18-16(13-12-15(2)3)17(19)11-8-6-5-7-9-14-20-18/h4,6-10,12-13,15H,5,11,14H2,1-3H3/b8-6-,9-7-,10-4-,13-12+,18-16-
InChIKeyZUSNBMGSXJJTPC-MFAWKWRZSA-N
MW272.39 g/mol
LogP4.52
Rot. Bonds3

About (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one

(2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one (PubChem CID 126607890) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one.

Molecular Properties

Compound Name(2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one
PubChem CID126607890
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one
SMILESC/C=C\C1=C(/C=C/C(C)C)C(=O)C/C=C\C/C=C\CO1
InChIInChI=1S/C18H24O2/c1-4-10-18-16(13-12-15(2)3)17(19)11-8-6-5-7-9-14-20-18/h4,6-10,12-13,15H,5,11,14H2,1-3H3/b8-6-,9-7-,10-4-,13-12+,18-16-
InChIKeyZUSNBMGSXJJTPC-MFAWKWRZSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one?
The IUPAC name of (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one (CID 126607890) is (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one.
What is the SMILES notation for (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one?
The canonical SMILES for (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one is C/C=C\C1=C(/C=C/C(C)C)C(=O)C/C=C\C/C=C\CO1.
What is the InChIKey of (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one?
The InChIKey is ZUSNBMGSXJJTPC-MFAWKWRZSA-N. The full InChI is InChI=1S/C18H24O2/c1-4-10-18-16(13-12-15(2)3)17(19)11-8-6-5-7-9-14-20-18/h4,6-10,12-13,15H,5,11,14H2,1-3H3/b8-6-,9-7-,10-4-,13-12+,18-16-.
What are the key properties of (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one?
(2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one has a molecular weight of 272.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,9Z)-3-[(E)-3-methylbut-1-enyl]-2-[(Z)-prop-1-enyl]-1-oxacycloundeca-2,6,9-trien-4-one is sourced from PubChem (CID 126607890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).