ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane

C14H28O2 — CID 142280999

IUPACethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane
SMILESC=CCC/C(=C\C)OCC1CO1.CC.CC
InChIInChI=1S/C10H16O2.2C2H6/c1-3-5-6-9(4-2)11-7-10-8-12-10;2*1-2/h3-4,10H,1,5-8H2,2H3;2*1-2H3/b9-4+;;
InChIKeyNMHIXQAGAFMHQZ-HPJBNNNXSA-N
MW228.38 g/mol
LogP4.32
Rot. Bonds6

About ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane

ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane (PubChem CID 142280999) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane.

Molecular Properties

Compound Nameethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane
PubChem CID142280999
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Nameethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane
SMILESC=CCC/C(=C\C)OCC1CO1.CC.CC
InChIInChI=1S/C10H16O2.2C2H6/c1-3-5-6-9(4-2)11-7-10-8-12-10;2*1-2/h3-4,10H,1,5-8H2,2H3;2*1-2H3/b9-4+;;
InChIKeyNMHIXQAGAFMHQZ-HPJBNNNXSA-N
XLogP4.32
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-hex-1-enoxy]methyl]oxirane
CID 21225218
2-[(5,5-Dimethylcyclohexa-1,3-dien-1-yl)oxymethyl]oxirane
CID 21312382
2-(Pent-1-enoxymethyl)oxirane
CID 54343228
2-(Pent-2-en-3-yloxymethyl)oxirane
CID 56986343
2-(5-Methylhex-4-enoxymethyl)oxirane
CID 57016013
5-Ethoxy-1-methoxyocta-1,5-diene
CID 87203458
2-[1-(Cyclohexen-1-yloxy)ethyl]oxirane
CID 87370861
2-(Cyclohexen-1-yloxymethyl)oxirane;methane
CID 87370863
2-(Cyclopenten-1-yloxymethyl)oxirane
CID 88414649
(2R)-2-[[(Z)-dec-4-enoxy]methyl]oxirane
CID 88534362
2-[[(3Z,6Z)-dodeca-3,6-dienoxy]methyl]oxirane
CID 88534363
(2S)-2-[[(Z)-dec-4-enoxy]methyl]oxirane
CID 88534365

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane?
The IUPAC name of ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane (CID 142280999) is ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane.
What is the SMILES notation for ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane?
The canonical SMILES for ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane is C=CCC/C(=C\C)OCC1CO1.CC.CC.
What is the InChIKey of ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane?
The InChIKey is NMHIXQAGAFMHQZ-HPJBNNNXSA-N. The full InChI is InChI=1S/C10H16O2.2C2H6/c1-3-5-6-9(4-2)11-7-10-8-12-10;2*1-2/h3-4,10H,1,5-8H2,2H3;2*1-2H3/b9-4+;;.
What are the key properties of ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane?
ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane has a molecular weight of 228.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(2E)-hepta-2,6-dien-3-yl]oxymethyl]oxirane is sourced from PubChem (CID 142280999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).