[6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol

C19H22O3 — CID 158480798

IUPAC[6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCCCCCc1ccc(-c2cc3c(cc2CO)OCO3)cc1
InChIInChI=1S/C19H22O3/c1-2-3-4-5-14-6-8-15(9-7-14)17-11-19-18(21-13-22-19)10-16(17)12-20/h6-11,20H,2-5,12-13H2,1H3
InChIKeyHHMPGDLJOIKTLZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.31
Rot. Bonds6

About [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol

[6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol (PubChem CID 158480798) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name[6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol
PubChem CID158480798
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name[6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCCCCCc1ccc(-c2cc3c(cc2CO)OCO3)cc1
InChIInChI=1S/C19H22O3/c1-2-3-4-5-14-6-8-15(9-7-14)17-11-19-18(21-13-22-19)10-16(17)12-20/h6-11,20H,2-5,12-13H2,1H3
InChIKeyHHMPGDLJOIKTLZ-UHFFFAOYSA-N
XLogP4.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
CID 139652750
[3-methyl-4-(4-pentylphenyl)phenyl]methanol
CID 134271046
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
[5-(4-butylphenyl)naphthalen-1-yl]methanol
CID 154221033
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
5-ethyl-2-(3-hydroxypropyl)-4-(4-nonylphenyl)phenol
CID 155425375
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985

Frequently Asked Questions

What is the IUPAC name of [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol (CID 158480798) is [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol is CCCCCc1ccc(-c2cc3c(cc2CO)OCO3)cc1.
What is the InChIKey of [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol?
The InChIKey is HHMPGDLJOIKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-4-5-14-6-8-15(9-7-14)17-11-19-18(21-13-22-19)10-16(17)12-20/h6-11,20H,2-5,12-13H2,1H3.
What are the key properties of [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol?
[6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol has a molecular weight of 298.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 158480798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).