5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole

C15H20O3 — CID 69187496

IUPAC5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole
SMILESCCCCCO/C=C\Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O3/c1-2-3-4-9-16-10-5-6-13-7-8-14-15(11-13)18-12-17-14/h5,7-8,10-11H,2-4,6,9,12H2,1H3/b10-5-
InChIKeyLXILNPPJAUMTCJ-YHYXMXQVSA-N
MW248.32 g/mol
LogP3.68
Rot. Bonds7

About 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole

5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole (PubChem CID 69187496) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole
PubChem CID69187496
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole
SMILESCCCCCO/C=C\Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O3/c1-2-3-4-9-16-10-5-6-13-7-8-14-15(11-13)18-12-17-14/h5,7-8,10-11H,2-4,6,9,12H2,1H3/b10-5-
InChIKeyLXILNPPJAUMTCJ-YHYXMXQVSA-N
XLogP3.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
5-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445733
5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19050339
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole?
The IUPAC name of 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole (CID 69187496) is 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole is CCCCCO/C=C\Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole?
The InChIKey is LXILNPPJAUMTCJ-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-4-9-16-10-5-6-13-7-8-14-15(11-13)18-12-17-14/h5,7-8,10-11H,2-4,6,9,12H2,1H3/b10-5-.
What are the key properties of 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole?
5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole has a molecular weight of 248.32 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-pentoxyprop-2-enyl]-1,3-benzodioxole is sourced from PubChem (CID 69187496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).