3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene

C11H18O — CID 91599949

IUPAC3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene
SMILESC=C(C)C(COC)=C(C)C=CC
InChIInChI=1S/C11H18O/c1-6-7-10(4)11(8-12-5)9(2)3/h6-7H,2,8H2,1,3-5H3
InChIKeyDDDCBFAUQAPECB-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.10
Rot. Bonds4

About 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene

3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene (PubChem CID 91599949) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene
PubChem CID91599949
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene
SMILESC=C(C)C(COC)=C(C)C=CC
InChIInChI=1S/C11H18O/c1-6-7-10(4)11(8-12-5)9(2)3/h6-7H,2,8H2,1,3-5H3
InChIKeyDDDCBFAUQAPECB-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
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 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene?
The IUPAC name of 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene (CID 91599949) is 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene.
What is the SMILES notation for 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene?
The canonical SMILES for 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene is C=C(C)C(COC)=C(C)C=CC.
What is the InChIKey of 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene?
The InChIKey is DDDCBFAUQAPECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-7-10(4)11(8-12-5)9(2)3/h6-7H,2,8H2,1,3-5H3.
What are the key properties of 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene?
3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene has a molecular weight of 166.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-2,4-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 91599949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).