ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one

C13H20O3 — CID 143349337

IUPACethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one
SMILESC=C/C=C\C(=C/C)OC1CCOC1=O.CC
InChIInChI=1S/C11H14O3.C2H6/c1-3-5-6-9(4-2)14-10-7-8-13-11(10)12;1-2/h3-6,10H,1,7-8H2,2H3;1-2H3/b6-5-,9-4+;
InChIKeyCQGLKPUBITYMEW-YWPNFKROSA-N
MW224.30 g/mol
LogP2.99
Rot. Bonds4

About ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one

ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one (PubChem CID 143349337) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one.

Molecular Properties

Compound Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one
PubChem CID143349337
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one
SMILESC=C/C=C\C(=C/C)OC1CCOC1=O.CC
InChIInChI=1S/C11H14O3.C2H6/c1-3-5-6-9(4-2)14-10-7-8-13-11(10)12;1-2/h3-6,10H,1,7-8H2,2H3;1-2H3/b6-5-,9-4+;
InChIKeyCQGLKPUBITYMEW-YWPNFKROSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131
[(3S)-2-oxooxolan-3-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881464
(2-oxooxolan-3-yl) 3-(2-methylprop-2-enoyloxy)cyclobutane-1-carboxylate
CID 70669312
(3S)-3-phosphanyloxyoxolan-2-one
CID 118151828
(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852
(2-oxooxolan-3-yl) 2,3-dimethyl-2-propylpentanoate
CID 163604327
2-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 20643849
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
(2-oxooxolan-3-yl) (E)-2,2-dimethyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
CID 173471952
[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882124

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one?
The IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one (CID 143349337) is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one.
What is the SMILES notation for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one?
The canonical SMILES for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one is C=C/C=C\C(=C/C)OC1CCOC1=O.CC.
What is the InChIKey of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one?
The InChIKey is CQGLKPUBITYMEW-YWPNFKROSA-N. The full InChI is InChI=1S/C11H14O3.C2H6/c1-3-5-6-9(4-2)14-10-7-8-13-11(10)12;1-2/h3-6,10H,1,7-8H2,2H3;1-2H3/b6-5-,9-4+;.
What are the key properties of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one?
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyoxolan-2-one is sourced from PubChem (CID 143349337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).