(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one

C12H16O3 — CID 134832027

IUPAC(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one
SMILESC=C/C=C(/OCC)C(=O)C1=CCCCO1
InChIInChI=1S/C12H16O3/c1-3-7-10(14-4-2)12(13)11-8-5-6-9-15-11/h3,7-8H,1,4-6,9H2,2H3/b10-7+
InChIKeyLOOCAKCXBFBDPS-JXMROGBWSA-N
MW208.26 g/mol
LogP2.36
Rot. Bonds5

About (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one

(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one (PubChem CID 134832027) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one
PubChem CID134832027
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one
SMILESC=C/C=C(/OCC)C(=O)C1=CCCCO1
InChIInChI=1S/C12H16O3/c1-3-7-10(14-4-2)12(13)11-8-5-6-9-15-11/h3,7-8H,1,4-6,9H2,2H3/b10-7+
InChIKeyLOOCAKCXBFBDPS-JXMROGBWSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxycyclohexa-2,5-diene-1,4-dione
CID 5314264
1-(3,4-dihydro-2H-pyran-6-yl)but-3-en-1-one
CID 101472974
(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one
CID 134856523
Methoxy-2,4-cyclohexadienone
CID 11059438
Butyl oxyquinone
CID 12586482
2,5-Di-n-butoxy-1,4-benzoquinone
CID 20536784
2-Methoxy-6-methylenecyclohexa-2,4-dien-1-one
CID 86114492
2-Butoxy-5-fluorocyclohepta-2,4,6-trien-1-one
CID 170534195
2-Butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one
CID 170534244
2,5-Dimethyl-4-(3-hexenoyl)-3(3H)furanone
CID 91713134
InChI=1/C9H10O3/c1-11-7-5-3-4-6-8(12-2)9(7)10/h3-6H,1-2H
CID 12557648
(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one
CID 10082277

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one?
The IUPAC name of (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one (CID 134832027) is (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one is C=C/C=C(/OCC)C(=O)C1=CCCCO1.
What is the InChIKey of (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one?
The InChIKey is LOOCAKCXBFBDPS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-7-10(14-4-2)12(13)11-8-5-6-9-15-11/h3,7-8H,1,4-6,9H2,2H3/b10-7+.
What are the key properties of (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one?
(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one is sourced from PubChem (CID 134832027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).