ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane

C14H26O2 — CID 143407124

IUPACethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
SMILESC=C/C=C(\C=C/C)OCC1CO1.CC.CC
InChIInChI=1S/C10H14O2.2C2H6/c1-3-5-9(6-4-2)11-7-10-8-12-10;2*1-2/h3-6,10H,1,7-8H2,2H3;2*1-2H3/b6-4-,9-5+;;
InChIKeyFBKVLIREUNNRGW-RYIOGPIUSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds5

About ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane

ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane (PubChem CID 143407124) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane.

Molecular Properties

Compound Nameethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
PubChem CID143407124
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
SMILESC=C/C=C(\C=C/C)OCC1CO1.CC.CC
InChIInChI=1S/C10H14O2.2C2H6/c1-3-5-9(6-4-2)11-7-10-8-12-10;2*1-2/h3-6,10H,1,7-8H2,2H3;2*1-2H3/b6-4-,9-5+;;
InChIKeyFBKVLIREUNNRGW-RYIOGPIUSA-N
XLogP4.10
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]oxirane
CID 89283730
2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
CID 89355809
ethene;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-1-ene
CID 23018396
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;tetrakis(prop-1-ene)
CID 173030236
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane
CID 122500456
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
ethane;2-[[(2E,4Z)-hepta-2,4-dien-2-yl]oxymethyl]oxirane
CID 144930915
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane
CID 146245836
2-[[(E)-prop-1-enoxy]methyl]oxirane
CID 6436935
2-methylbut-2-ene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87813388

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane?
The IUPAC name of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane (CID 143407124) is ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane.
What is the SMILES notation for ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane?
The canonical SMILES for ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane is C=C/C=C(\C=C/C)OCC1CO1.CC.CC.
What is the InChIKey of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane?
The InChIKey is FBKVLIREUNNRGW-RYIOGPIUSA-N. The full InChI is InChI=1S/C10H14O2.2C2H6/c1-3-5-9(6-4-2)11-7-10-8-12-10;2*1-2/h3-6,10H,1,7-8H2,2H3;2*1-2H3/b6-4-,9-5+;;.
What are the key properties of ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane?
ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane has a molecular weight of 226.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane is sourced from PubChem (CID 143407124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).