4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane

C12H18O — CID 166778312

IUPAC4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane
SMILESC=C/C=C\C(=C/C)C1CCOCC1
InChIInChI=1S/C12H18O/c1-3-5-6-11(4-2)12-7-9-13-10-8-12/h3-6,12H,1,7-10H2,2H3/b6-5-,11-4+
InChIKeyLCDQSAQIEXLCCI-VWXLBWAMSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds3

About 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane

4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane (PubChem CID 166778312) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane.

Molecular Properties

Compound Name4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane
PubChem CID166778312
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane
SMILESC=C/C=C\C(=C/C)C1CCOCC1
InChIInChI=1S/C12H18O/c1-3-5-6-11(4-2)12-7-9-13-10-8-12/h3-6,12H,1,7-10H2,2H3/b6-5-,11-4+
InChIKeyLCDQSAQIEXLCCI-VWXLBWAMSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane?
The IUPAC name of 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane (CID 166778312) is 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane.
What is the SMILES notation for 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane?
The canonical SMILES for 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane is C=C/C=C\C(=C/C)C1CCOCC1.
What is the InChIKey of 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane?
The InChIKey is LCDQSAQIEXLCCI-VWXLBWAMSA-N. The full InChI is InChI=1S/C12H18O/c1-3-5-6-11(4-2)12-7-9-13-10-8-12/h3-6,12H,1,7-10H2,2H3/b6-5-,11-4+.
What are the key properties of 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane?
4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane has a molecular weight of 178.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane is sourced from PubChem (CID 166778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).