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

C10H14O2 — CID 89355809

IUPAC2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
SMILESC=C(/C=C\C=C/C)OCC1CO1
InChIInChI=1S/C10H14O2/c1-3-4-5-6-9(2)11-7-10-8-12-10/h3-6,10H,2,7-8H2,1H3/b4-3-,6-5-
InChIKeyDPRLPDWPMYSAJG-OUPQRBNQSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds5

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

2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane (PubChem CID 89355809) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
PubChem CID89355809
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
SMILESC=C(/C=C\C=C/C)OCC1CO1
InChIInChI=1S/C10H14O2/c1-3-4-5-6-9(2)11-7-10-8-12-10/h3-6,10H,2,7-8H2,1H3/b4-3-,6-5-
InChIKeyDPRLPDWPMYSAJG-OUPQRBNQSA-N
XLogP2.05
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
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-[[(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-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane
CID 122500456
ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
CID 143407124
[2-hydroxy-3-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]propyl] hexa-2,4-dienoate
CID 123289262
2-(3,3-dimethylbut-1-en-2-yloxymethyl)oxirane
CID 157093919
[(3E,5E)-hepta-1,3,5-trien-2-yl]oxy-trimethylsilane
CID 10903353
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
(2E,4Z,6Z)-N-(2-methoxyethyl)-N-(oxiran-2-ylmethyl)octa-2,4,6-trien-3-amine
CID 146231971
oxan-2-ylmethyl (4E)-hexa-2,4-dienoate
CID 78788988
2-methylprop-1-ene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87296159
trimethyl-[(3E,5E,7E)-nona-1,3,5,7-tetraen-2-yl]oxysilane
CID 12596786

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane (CID 89355809) is 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane is C=C(/C=C\C=C/C)OCC1CO1.
What is the InChIKey of 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
The InChIKey is DPRLPDWPMYSAJG-OUPQRBNQSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-5-6-9(2)11-7-10-8-12-10/h3-6,10H,2,7-8H2,1H3/b4-3-,6-5-.
What are the key properties of 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane?
2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane has a molecular weight of 166.22 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 89355809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).