(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione

C16H22O3 — CID 130323895

IUPAC(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione
SMILESC=C(CC)C1=C(C(=O)/C(C)=C/CC(C)=O)CCOC1
InChIInChI=1S/C16H22O3/c1-5-11(2)15-10-19-9-8-14(15)16(18)12(3)6-7-13(4)17/h6H,2,5,7-10H2,1,3-4H3/b12-6+
InChIKeyRFXWOOOGUMZRNO-WUXMJOGZSA-N
MW262.35 g/mol
LogP3.16
Rot. Bonds6

About (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione

(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione (PubChem CID 130323895) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione.

Molecular Properties

Compound Name(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione
PubChem CID130323895
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione
SMILESC=C(CC)C1=C(C(=O)/C(C)=C/CC(C)=O)CCOC1
InChIInChI=1S/C16H22O3/c1-5-11(2)15-10-19-9-8-14(15)16(18)12(3)6-7-13(4)17/h6H,2,5,7-10H2,1,3-4H3/b12-6+
InChIKeyRFXWOOOGUMZRNO-WUXMJOGZSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione?
The IUPAC name of (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione (CID 130323895) is (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione.
What is the SMILES notation for (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione?
The canonical SMILES for (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione is C=C(CC)C1=C(C(=O)/C(C)=C/CC(C)=O)CCOC1.
What is the InChIKey of (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione?
The InChIKey is RFXWOOOGUMZRNO-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-11(2)15-10-19-9-8-14(15)16(18)12(3)6-7-13(4)17/h6H,2,5,7-10H2,1,3-4H3/b12-6+.
What are the key properties of (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione?
(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione has a molecular weight of 262.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione is sourced from PubChem (CID 130323895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).