5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole

C18H26O2 — CID 142470151

IUPAC5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
SMILESCC(C)=C(C)CCC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H26O2/c1-13(2)15(4)7-5-14(3)6-8-16-9-10-17-18(11-16)20-12-19-17/h9-11,14H,5-8,12H2,1-4H3
InChIKeyZOGXILUKRTXXJP-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.12
Rot. Bonds6

About 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole

5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole (PubChem CID 142470151) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
PubChem CID142470151
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
SMILESCC(C)=C(C)CCC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H26O2/c1-13(2)15(4)7-5-14(3)6-8-16-9-10-17-18(11-16)20-12-19-17/h9-11,14H,5-8,12H2,1-4H3
InChIKeyZOGXILUKRTXXJP-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.12
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

(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747

Frequently Asked Questions

What is the IUPAC name of 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole?
The IUPAC name of 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole (CID 142470151) is 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole?
The canonical SMILES for 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole is CC(C)=C(C)CCC(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole?
The InChIKey is ZOGXILUKRTXXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-13(2)15(4)7-5-14(3)6-8-16-9-10-17-18(11-16)20-12-19-17/h9-11,14H,5-8,12H2,1-4H3.
What are the key properties of 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole?
5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole has a molecular weight of 274.40 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole is sourced from PubChem (CID 142470151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).