5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one

C11H12O3 — CID 142948729

IUPAC5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one
SMILESC=C/C=C(\C=C)C1COC(=O)C(=C)O1
InChIInChI=1S/C11H12O3/c1-4-6-9(5-2)10-7-13-11(12)8(3)14-10/h4-6,10H,1-3,7H2/b9-6+
InChIKeyZUWXHSVNXZVPSK-RMKNXTFCSA-N
MW192.21 g/mol
LogP1.74
Rot. Bonds3

About 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one

5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one (PubChem CID 142948729) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one.

Molecular Properties

Compound Name5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one
PubChem CID142948729
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one
SMILESC=C/C=C(\C=C)C1COC(=O)C(=C)O1
InChIInChI=1S/C11H12O3/c1-4-6-9(5-2)10-7-13-11(12)8(3)14-10/h4-6,10H,1-3,7H2/b9-6+
InChIKeyZUWXHSVNXZVPSK-RMKNXTFCSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-fluoro-2-hexa-1,3,5-trien-3-yl-2,3-dihydrochromen-4-one
CID 90784820
3-[5-[(3E)-hexa-1,3,5-trien-3-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 156795515
[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane
CID 142446147
(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one
CID 142851758
(2E,3Z,5R,6S)-3-[(Z)-but-2-enylidene]-2-ethylidene-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyloxane
CID 153373189
5,6-bis(ethenyl)-2,3-dihydro-1,4-dioxine-2-carboxamide;ethane
CID 142071064
9-[(3E)-hexa-1,3,5-trien-3-yl]-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine
CID 143127917
(2S)-2-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,3,4-tetrahydronaphthalene
CID 145371649
(4S)-4-acetyl-3-methylideneoxolan-2-one
CID 69238981
4-ethenyl-3-hydroxy-1,3-oxazolidin-2-one
CID 134839324
2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
CID 141354265
(3Z,4R)-4-ethenyl-3-ethylideneoxolan-2-one
CID 102379183

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one?
The IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one (CID 142948729) is 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one.
What is the SMILES notation for 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one?
The canonical SMILES for 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one is C=C/C=C(\C=C)C1COC(=O)C(=C)O1.
What is the InChIKey of 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one?
The InChIKey is ZUWXHSVNXZVPSK-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H12O3/c1-4-6-9(5-2)10-7-13-11(12)8(3)14-10/h4-6,10H,1-3,7H2/b9-6+.
What are the key properties of 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one?
5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one has a molecular weight of 192.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylidene-1,4-dioxan-2-one is sourced from PubChem (CID 142948729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).