1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene

C22H30O3 — CID 172837162

IUPAC1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene
SMILESCCCC(O)Cc1ccc2c(c1)OCO2.CCCCc1ccccc1
InChIInChI=1S/C12H16O3.C10H14/c1-2-3-10(13)6-9-4-5-11-12(7-9)15-8-14-11;1-2-3-7-10-8-5-4-6-9-10/h4-5,7,10,13H,2-3,6,8H2,1H3;4-6,8-9H,2-3,7H2,1H3
InChIKeyWHNKQRPVACCZGT-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.15
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene

1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene (PubChem CID 172837162) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene
PubChem CID172837162
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene
SMILESCCCC(O)Cc1ccc2c(c1)OCO2.CCCCc1ccccc1
InChIInChI=1S/C12H16O3.C10H14/c1-2-3-10(13)6-9-4-5-11-12(7-9)15-8-14-11;1-2-3-7-10-8-5-4-6-9-10/h4-5,7,10,13H,2-3,6,8H2,1H3;4-6,8-9H,2-3,7H2,1H3
InChIKeyWHNKQRPVACCZGT-UHFFFAOYSA-N
XLogP5.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene (CID 172837162) is 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene is CCCC(O)Cc1ccc2c(c1)OCO2.CCCCc1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene?
The InChIKey is WHNKQRPVACCZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C10H14/c1-2-3-10(13)6-9-4-5-11-12(7-9)15-8-14-11;1-2-3-7-10-8-5-4-6-9-10/h4-5,7,10,13H,2-3,6,8H2,1H3;4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene?
1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene has a molecular weight of 342.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)pentan-2-ol;butylbenzene is sourced from PubChem (CID 172837162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).