3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane

C15H26O — CID 118370479

IUPAC3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane
SMILESC=C/C(=C\C=C/C)OCC(CC)CCCC
InChIInChI=1S/C15H26O/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h6,8,10,12,14H,4-5,7,9,11,13H2,1-3H3/b10-6-,15-12+
InChIKeyIMXKHLRGFXIZQF-MVSUFEPBSA-N
MW222.37 g/mol
LogP4.87
Rot. Bonds9

About 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane

3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane (PubChem CID 118370479) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane
PubChem CID118370479
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane
SMILESC=C/C(=C\C=C/C)OCC(CC)CCCC
InChIInChI=1S/C15H26O/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h6,8,10,12,14H,4-5,7,9,11,13H2,1-3H3/b10-6-,15-12+
InChIKeyIMXKHLRGFXIZQF-MVSUFEPBSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane?
The IUPAC name of 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane (CID 118370479) is 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane.
What is the SMILES notation for 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane?
The canonical SMILES for 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane is C=C/C(=C\C=C/C)OCC(CC)CCCC.
What is the InChIKey of 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane?
The InChIKey is IMXKHLRGFXIZQF-MVSUFEPBSA-N. The full InChI is InChI=1S/C15H26O/c1-5-9-11-14(7-3)13-16-15(8-4)12-10-6-2/h6,8,10,12,14H,4-5,7,9,11,13H2,1-3H3/b10-6-,15-12+.
What are the key properties of 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane?
3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane has a molecular weight of 222.37 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]heptane is sourced from PubChem (CID 118370479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).