2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane

C11H16O2 — CID 89099291

IUPAC2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane
SMILESC=C(C)/C=C\C(=C/C)OCC1CO1
InChIInChI=1S/C11H16O2/c1-4-10(6-5-9(2)3)12-7-11-8-13-11/h4-6,11H,2,7-8H2,1,3H3/b6-5-,10-4+
InChIKeyHECWSJRECMLCIN-QYONPMAVSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds5

About 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane

2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane (PubChem CID 89099291) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane
PubChem CID89099291
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane
SMILESC=C(C)/C=C\C(=C/C)OCC1CO1
InChIInChI=1S/C11H16O2/c1-4-10(6-5-9(2)3)12-7-11-8-13-11/h4-6,11H,2,7-8H2,1,3H3/b6-5-,10-4+
InChIKeyHECWSJRECMLCIN-QYONPMAVSA-N
XLogP2.44
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane (CID 89099291) is 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane is C=C(C)/C=C\C(=C/C)OCC1CO1.
What is the InChIKey of 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane?
The InChIKey is HECWSJRECMLCIN-QYONPMAVSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-10(6-5-9(2)3)12-7-11-8-13-11/h4-6,11H,2,7-8H2,1,3H3/b6-5-,10-4+.
What are the key properties of 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane?
2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane has a molecular weight of 180.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxymethyl]oxirane is sourced from PubChem (CID 89099291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).