4,4-bis(ethoxymethyl)hepta-1,6-diene

C13H24O2 — CID 102449668

IUPAC4,4-bis(ethoxymethyl)hepta-1,6-diene
SMILESC=CCC(CC=C)(COCC)COCC
InChIInChI=1S/C13H24O2/c1-5-9-13(10-6-2,11-14-7-3)12-15-8-4/h5-6H,1-2,7-12H2,3-4H3
InChIKeySKJRZQQHNXXJBE-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds10

About 4,4-bis(ethoxymethyl)hepta-1,6-diene

4,4-bis(ethoxymethyl)hepta-1,6-diene (PubChem CID 102449668) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4,4-bis(ethoxymethyl)hepta-1,6-diene.

Molecular Properties

Compound Name4,4-bis(ethoxymethyl)hepta-1,6-diene
PubChem CID102449668
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4,4-bis(ethoxymethyl)hepta-1,6-diene
SMILESC=CCC(CC=C)(COCC)COCC
InChIInChI=1S/C13H24O2/c1-5-9-13(10-6-2,11-14-7-3)12-15-8-4/h5-6H,1-2,7-12H2,3-4H3
InChIKeySKJRZQQHNXXJBE-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis(methoxymethyl)-1,6-heptadiene
CID 11074076
4,4-Bis(methoxymethyl)-5-methylhex-1-ene
CID 138966360
4,4-Bis(acetoxymethyl)-1,6-heptadiene
CID 10847638
4,4-Bis(methoxymethyl)hept-1-en-6-yne
CID 85821449
4,4-Bis(methoxymethyl)oct-1-en-6-yne
CID 101229212
4,4-Bis(2-ethoxyethoxymethyl)-1,6-heptadiene
CID 129851480
4,4-Bis{2-(2-ethoxyethoxy)ethoxymethyl}-1,6-heptadiene
CID 129851487
4,4,9,9-Tetrakis(ethoxymethyl)-1,6,11-dodecatriene
CID 129851492
5,5-Bis(methoxymethyl)-7-methylocta-1,2,7-triene
CID 135079904
5-Methoxy-4-(methoxymethyl)-4-methylpent-1-ene
CID 10855749
5,5-Bis(methoxymethyl)-2,8-dimethylnona-2,7-diene
CID 19985381
2-Ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol
CID 20642823

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethoxymethyl)hepta-1,6-diene?
The IUPAC name of 4,4-bis(ethoxymethyl)hepta-1,6-diene (CID 102449668) is 4,4-bis(ethoxymethyl)hepta-1,6-diene.
What is the SMILES notation for 4,4-bis(ethoxymethyl)hepta-1,6-diene?
The canonical SMILES for 4,4-bis(ethoxymethyl)hepta-1,6-diene is C=CCC(CC=C)(COCC)COCC.
What is the InChIKey of 4,4-bis(ethoxymethyl)hepta-1,6-diene?
The InChIKey is SKJRZQQHNXXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-9-13(10-6-2,11-14-7-3)12-15-8-4/h5-6H,1-2,7-12H2,3-4H3.
What are the key properties of 4,4-bis(ethoxymethyl)hepta-1,6-diene?
4,4-bis(ethoxymethyl)hepta-1,6-diene has a molecular weight of 212.33 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethoxymethyl)hepta-1,6-diene is sourced from PubChem (CID 102449668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).