3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol

C18H18O3 — CID 50923469

IUPAC3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
SMILESCCCCc1cc2ccc3c(c2cc1C#CCO)OCO3
InChIInChI=1S/C18H18O3/c1-2-3-5-13-10-15-7-8-17-18(21-12-20-17)16(15)11-14(13)6-4-9-19/h7-8,10-11,19H,2-3,5,9,12H2,1H3
InChIKeyWIILGLYSLBFMPE-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.25
Rot. Bonds3

About 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol

3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol (PubChem CID 50923469) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
PubChem CID50923469
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
SMILESCCCCc1cc2ccc3c(c2cc1C#CCO)OCO3
InChIInChI=1S/C18H18O3/c1-2-3-5-13-10-15-7-8-17-18(21-12-20-17)16(15)11-14(13)6-4-9-19/h7-8,10-11,19H,2-3,5,9,12H2,1H3
InChIKeyWIILGLYSLBFMPE-UHFFFAOYSA-N
XLogP3.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol
CID 50923471
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
3-[4-[2-[4-[2-[4-[2-[4-[4-[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]buta-1,3-diynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10510791
3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10844153
5-pentadec-1-ynyl-1,3-benzodioxole-4-carboxylic acid
CID 175639689
4,6-dibutyl-1,3-benzodioxol-5-ol;neodymium
CID 150864934
3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
3-(3-butylthiophen-2-yl)prop-2-yn-1-ol
CID 169484881
ethane;24-octyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 144715418
18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol
CID 86100469
[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol
CID 45276809
2-(4-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117284510

Frequently Asked Questions

What is the IUPAC name of 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol (CID 50923469) is 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol is CCCCc1cc2ccc3c(c2cc1C#CCO)OCO3.
What is the InChIKey of 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol?
The InChIKey is WIILGLYSLBFMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-3-5-13-10-15-7-8-17-18(21-12-20-17)16(15)11-14(13)6-4-9-19/h7-8,10-11,19H,2-3,5,9,12H2,1H3.
What are the key properties of 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol?
3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol has a molecular weight of 282.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol is sourced from PubChem (CID 50923469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).