3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate

C18H22O4 — CID 71372413

IUPAC3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22O4/c1-13(2)5-4-6-14(3)9-10-20-18(19)15-7-8-16-17(11-15)22-12-21-16/h5,7-9,11H,4,6,10,12H2,1-3H3
InChIKeyDVSGBDHJJNZYLI-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.26
Rot. Bonds6

About 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate

3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate (PubChem CID 71372413) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
PubChem CID71372413
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22O4/c1-13(2)5-4-6-14(3)9-10-20-18(19)15-7-8-16-17(11-15)22-12-21-16/h5,7-9,11H,4,6,10,12H2,1-3H3
InChIKeyDVSGBDHJJNZYLI-UHFFFAOYSA-N
XLogP4.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate (CID 71372413) is 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate is CC(C)=CCCC(C)=CCOC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is DVSGBDHJJNZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-13(2)5-4-6-14(3)9-10-20-18(19)15-7-8-16-17(11-15)22-12-21-16/h5,7-9,11H,4,6,10,12H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate?
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 71372413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).