3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate

C16H20O5 — CID 10968306

IUPAC3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate
SMILESO=C(CCC/C=C/c1ccc2c(c1)OCO2)OCCCO
InChIInChI=1S/C16H20O5/c17-9-4-10-19-16(18)6-3-1-2-5-13-7-8-14-15(11-13)21-12-20-14/h2,5,7-8,11,17H,1,3-4,6,9-10,12H2/b5-2+
InChIKeyNKRQJFQOEAMUEA-GORDUTHDSA-N
MW292.33 g/mol
LogP2.52
Rot. Bonds8

About 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate

3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate (PubChem CID 10968306) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate.

Molecular Properties

Compound Name3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate
PubChem CID10968306
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate
SMILESO=C(CCC/C=C/c1ccc2c(c1)OCO2)OCCCO
InChIInChI=1S/C16H20O5/c17-9-4-10-19-16(18)6-3-1-2-5-13-7-8-14-15(11-13)21-12-20-14/h2,5,7-8,11,17H,1,3-4,6,9-10,12H2/b5-2+
InChIKeyNKRQJFQOEAMUEA-GORDUTHDSA-N
XLogP2.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
CID 14162526
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 585120
[(E)-4-(1,3-benzodioxol-5-yl)but-3-enoxy]-tri(propan-2-yl)silane
CID 11405342
(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
CID 6324843
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 6442405
(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
CID 134109702

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate?
The IUPAC name of 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate (CID 10968306) is 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate.
What is the SMILES notation for 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate?
The canonical SMILES for 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate is O=C(CCC/C=C/c1ccc2c(c1)OCO2)OCCCO.
What is the InChIKey of 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate?
The InChIKey is NKRQJFQOEAMUEA-GORDUTHDSA-N. The full InChI is InChI=1S/C16H20O5/c17-9-4-10-19-16(18)6-3-1-2-5-13-7-8-14-15(11-13)21-12-20-14/h2,5,7-8,11,17H,1,3-4,6,9-10,12H2/b5-2+.
What are the key properties of 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate?
3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate has a molecular weight of 292.33 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate is sourced from PubChem (CID 10968306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).