(2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one

C15H22O2 — CID 170135952

IUPAC(2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one
SMILESC/C=C\C=C1\OC(C(C)CC)CC(=O)\C1=C\C
InChIInChI=1S/C15H22O2/c1-5-8-9-14-12(7-3)13(16)10-15(17-14)11(4)6-2/h5,7-9,11,15H,6,10H2,1-4H3/b8-5-,12-7-,14-9+
InChIKeyQNIHWOWFERHEKB-XGZACQAQSA-N
MW234.34 g/mol
LogP3.80
Rot. Bonds3

About (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one

(2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one (PubChem CID 170135952) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one.

Molecular Properties

Compound Name(2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one
PubChem CID170135952
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one
SMILESC/C=C\C=C1\OC(C(C)CC)CC(=O)\C1=C\C
InChIInChI=1S/C15H22O2/c1-5-8-9-14-12(7-3)13(16)10-15(17-14)11(4)6-2/h5,7-9,11,15H,6,10H2,1-4H3/b8-5-,12-7-,14-9+
InChIKeyQNIHWOWFERHEKB-XGZACQAQSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one?
The IUPAC name of (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one (CID 170135952) is (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one.
What is the SMILES notation for (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one?
The canonical SMILES for (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one is C/C=C\C=C1\OC(C(C)CC)CC(=O)\C1=C\C.
What is the InChIKey of (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one?
The InChIKey is QNIHWOWFERHEKB-XGZACQAQSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-8-9-14-12(7-3)13(16)10-15(17-14)11(4)6-2/h5,7-9,11,15H,6,10H2,1-4H3/b8-5-,12-7-,14-9+.
What are the key properties of (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one?
(2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one has a molecular weight of 234.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-6-butan-2-yl-2-[(Z)-but-2-enylidene]-3-ethylideneoxan-4-one is sourced from PubChem (CID 170135952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).