3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid

C13H18O5 — CID 175171619

IUPAC3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
SMILESCCC(=O)O.OCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O3.C3H6O2/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9;1-2-3(4)5/h3-4,6,11H,1-2,5,7H2;2H2,1H3,(H,4,5)
InChIKeyXDZBIRDNSHBKMQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.82
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid

3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid (PubChem CID 175171619) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
PubChem CID175171619
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
SMILESCCC(=O)O.OCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O3.C3H6O2/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9;1-2-3(4)5/h3-4,6,11H,1-2,5,7H2;2H2,1H3,(H,4,5)
InChIKeyXDZBIRDNSHBKMQ-UHFFFAOYSA-N
XLogP1.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid (CID 175171619) is 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid is CCC(=O)O.OCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid?
The InChIKey is XDZBIRDNSHBKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C3H6O2/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9;1-2-3(4)5/h3-4,6,11H,1-2,5,7H2;2H2,1H3,(H,4,5).
What are the key properties of 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid?
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid is sourced from PubChem (CID 175171619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).