1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene

C17H30O5 — CID 71385609

IUPAC1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene
SMILESCOC(CC=CC(OC)C1C=C(C(OC)OC)CCC1)OC
InChIInChI=1S/C17H30O5/c1-18-15(10-7-11-16(19-2)20-3)13-8-6-9-14(12-13)17(21-4)22-5/h7,10,12-13,15-17H,6,8-9,11H2,1-5H3
InChIKeyZYKCXLUOUXADST-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.91
Rot. Bonds10

About 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene

1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene (PubChem CID 71385609) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene.

Molecular Properties

Compound Name1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene
PubChem CID71385609
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene
SMILESCOC(CC=CC(OC)C1C=C(C(OC)OC)CCC1)OC
InChIInChI=1S/C17H30O5/c1-18-15(10-7-11-16(19-2)20-3)13-8-6-9-14(12-13)17(21-4)22-5/h7,10,12-13,15-17H,6,8-9,11H2,1-5H3
InChIKeyZYKCXLUOUXADST-UHFFFAOYSA-N
XLogP2.91
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene?
The IUPAC name of 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene (CID 71385609) is 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene.
What is the SMILES notation for 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene?
The canonical SMILES for 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene is COC(CC=CC(OC)C1C=C(C(OC)OC)CCC1)OC.
What is the InChIKey of 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene?
The InChIKey is ZYKCXLUOUXADST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-18-15(10-7-11-16(19-2)20-3)13-8-6-9-14(12-13)17(21-4)22-5/h7,10,12-13,15-17H,6,8-9,11H2,1-5H3.
What are the key properties of 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene?
1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene has a molecular weight of 314.42 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-3-(1,5,5-trimethoxypent-2-enyl)cyclohexene is sourced from PubChem (CID 71385609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).