5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one

C17H26O4 — CID 19008516

IUPAC5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one
SMILESC=CC(=O)CC1(CC)COC(C(C)(C)CC(=O)C=C)OC1
InChIInChI=1S/C17H26O4/c1-6-13(18)9-16(4,5)15-20-11-17(8-3,12-21-15)10-14(19)7-2/h6-7,15H,1-2,8-12H2,3-5H3
InChIKeyBWYOSYNODSSFRM-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.07
Rot. Bonds8

About 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one

5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one (PubChem CID 19008516) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one.

Molecular Properties

Compound Name5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one
PubChem CID19008516
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one
SMILESC=CC(=O)CC1(CC)COC(C(C)(C)CC(=O)C=C)OC1
InChIInChI=1S/C17H26O4/c1-6-13(18)9-16(4,5)15-20-11-17(8-3,12-21-15)10-14(19)7-2/h6-7,15H,1-2,8-12H2,3-5H3
InChIKeyBWYOSYNODSSFRM-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one?
The IUPAC name of 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one (CID 19008516) is 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one.
What is the SMILES notation for 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one?
The canonical SMILES for 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one is C=CC(=O)CC1(CC)COC(C(C)(C)CC(=O)C=C)OC1.
What is the InChIKey of 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one?
The InChIKey is BWYOSYNODSSFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-13(18)9-16(4,5)15-20-11-17(8-3,12-21-15)10-14(19)7-2/h6-7,15H,1-2,8-12H2,3-5H3.
What are the key properties of 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one?
5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one has a molecular weight of 294.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one is sourced from PubChem (CID 19008516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).