buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one

C14H18O4 — CID 159136343

IUPACbuta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one
SMILESC=CC1CC/C(=C\C)C(=O)O1.C=CC=C.O=C=O
InChIInChI=1S/C9H12O2.C4H6.CO2/c1-3-7-5-6-8(4-2)11-9(7)10;1-3-4-2;2-1-3/h3-4,8H,2,5-6H2,1H3;3-4H,1-2H2;/b7-3+;;
InChIKeyKHNRTNOUGMJWBG-BABLKGGBSA-N
MW250.29 g/mol
LogP2.60
Rot. Bonds2

About buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one

buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one (PubChem CID 159136343) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one.

Molecular Properties

Compound Namebuta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one
PubChem CID159136343
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebuta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one
SMILESC=CC1CC/C(=C\C)C(=O)O1.C=CC=C.O=C=O
InChIInChI=1S/C9H12O2.C4H6.CO2/c1-3-7-5-6-8(4-2)11-9(7)10;1-3-4-2;2-1-3/h3-4,8H,2,5-6H2,1H3;3-4H,1-2H2;/b7-3+;;
InChIKeyKHNRTNOUGMJWBG-BABLKGGBSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-5-ethylideneoxane
CID 175709330
(2E)-2-(5-ethenyloxolan-2-ylidene)acetonitrile
CID 11018923
(2S)-2-ethenyl-3,4-dihydro-2H-chromene
CID 57124320
(3E,5S)-5-[(1E)-buta-1,3-dienyl]-3-propylideneoxolan-2-one
CID 162970750
(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one
CID 155339956
(2R)-2-ethenyl-6-methyl-3,4-dihydro-2H-chromene
CID 101259581
CID 160723056
CID 160723056
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
CID 122202366
(2E,3Z)-3-ethylidene-2-prop-2-enylidene-N-prop-2-ynylcyclopentan-1-amine
CID 126547356
(5R,6R)-5-ethenyl-6-methyloxan-2-one
CID 11320973
(3Z,4R)-4-ethenyl-3-ethylideneoxolan-2-one
CID 102379183
ethane;(1Z,2Z)-1-ethylidene-3-propan-2-yl-2-prop-2-enylidenecyclopentane
CID 157035822

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one?
The IUPAC name of buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one (CID 159136343) is buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one.
What is the SMILES notation for buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one?
The canonical SMILES for buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one is C=CC1CC/C(=C\C)C(=O)O1.C=CC=C.O=C=O.
What is the InChIKey of buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one?
The InChIKey is KHNRTNOUGMJWBG-BABLKGGBSA-N. The full InChI is InChI=1S/C9H12O2.C4H6.CO2/c1-3-7-5-6-8(4-2)11-9(7)10;1-3-4-2;2-1-3/h3-4,8H,2,5-6H2,1H3;3-4H,1-2H2;/b7-3+;;.
What are the key properties of buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one?
buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one has a molecular weight of 250.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;carbon dioxide;(3E)-6-ethenyl-3-ethylideneoxan-2-one is sourced from PubChem (CID 159136343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).