(E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one

C21H30O3 — CID 166794790

IUPAC(E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one
SMILESCCCC(=O)/C(=C/OC(C)C=C(C)C)C1CCOC2=C1C=CCC2
InChIInChI=1S/C21H30O3/c1-5-8-20(22)19(14-24-16(4)13-15(2)3)17-11-12-23-21-10-7-6-9-18(17)21/h6,9,13-14,16-17H,5,7-8,10-12H2,1-4H3/b19-14+
InChIKeySVXFVXKJUSNYGM-XMHGGMMESA-N
MW330.47 g/mol
LogP5.25
Rot. Bonds7

About (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one

(E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one (PubChem CID 166794790) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one
PubChem CID166794790
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one
SMILESCCCC(=O)/C(=C/OC(C)C=C(C)C)C1CCOC2=C1C=CCC2
InChIInChI=1S/C21H30O3/c1-5-8-20(22)19(14-24-16(4)13-15(2)3)17-11-12-23-21-10-7-6-9-18(17)21/h6,9,13-14,16-17H,5,7-8,10-12H2,1-4H3/b19-14+
InChIKeySVXFVXKJUSNYGM-XMHGGMMESA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one?
The IUPAC name of (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one (CID 166794790) is (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one.
What is the SMILES notation for (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one?
The canonical SMILES for (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one is CCCC(=O)/C(=C/OC(C)C=C(C)C)C1CCOC2=C1C=CCC2.
What is the InChIKey of (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one?
The InChIKey is SVXFVXKJUSNYGM-XMHGGMMESA-N. The full InChI is InChI=1S/C21H30O3/c1-5-8-20(22)19(14-24-16(4)13-15(2)3)17-11-12-23-21-10-7-6-9-18(17)21/h6,9,13-14,16-17H,5,7-8,10-12H2,1-4H3/b19-14+.
What are the key properties of (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one?
(E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one has a molecular weight of 330.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpent-3-en-2-yloxy)-2-(3,4,7,8-tetrahydro-2H-chromen-4-yl)hex-1-en-3-one is sourced from PubChem (CID 166794790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).