5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole

C18H26O4 — CID 11449628

IUPAC5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole
SMILESCCCCOC1CC(Cc2ccc3c(c2)OCO3)C(C)(C)O1
InChIInChI=1S/C18H26O4/c1-4-5-8-19-17-11-14(18(2,3)22-17)9-13-6-7-15-16(10-13)21-12-20-15/h6-7,10,14,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyQYCJNOVELYZWLO-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.92
Rot. Bonds6

About 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole

5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole (PubChem CID 11449628) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole
PubChem CID11449628
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole
SMILESCCCCOC1CC(Cc2ccc3c(c2)OCO3)C(C)(C)O1
InChIInChI=1S/C18H26O4/c1-4-5-8-19-17-11-14(18(2,3)22-17)9-13-6-7-15-16(10-13)21-12-20-15/h6-7,10,14,17H,4-5,8-9,11-12H2,1-3H3
InChIKeyQYCJNOVELYZWLO-UHFFFAOYSA-N
XLogP3.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-ethoxyoxolan-3-yl)methyl]-1,3-benzodioxole
CID 11096999
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole
CID 69187496
5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole
CID 54325794
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)butan-1-amine
CID 140557778
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
CID 21300777

Frequently Asked Questions

What is the IUPAC name of 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole?
The IUPAC name of 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole (CID 11449628) is 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole is CCCCOC1CC(Cc2ccc3c(c2)OCO3)C(C)(C)O1.
What is the InChIKey of 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole?
The InChIKey is QYCJNOVELYZWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-8-19-17-11-14(18(2,3)22-17)9-13-6-7-15-16(10-13)21-12-20-15/h6-7,10,14,17H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole?
5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole has a molecular weight of 306.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole is sourced from PubChem (CID 11449628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).