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

C18H28O3 — CID 46211086

IUPAC5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
SMILESCCCCCCC1(CCCCCO)Oc2ccccc2O1
InChIInChI=1S/C18H28O3/c1-2-3-4-8-13-18(14-9-5-10-15-19)20-16-11-6-7-12-17(16)21-18/h6-7,11-12,19H,2-5,8-10,13-15H2,1H3
InChIKeyKQMBSNFEOGSFHD-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.68
Rot. Bonds10

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

5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol (PubChem CID 46211086) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
PubChem CID46211086
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
SMILESCCCCCCC1(CCCCCO)Oc2ccccc2O1
InChIInChI=1S/C18H28O3/c1-2-3-4-8-13-18(14-9-5-10-15-19)20-16-11-6-7-12-17(16)21-18/h6-7,11-12,19H,2-5,8-10,13-15H2,1H3
InChIKeyKQMBSNFEOGSFHD-UHFFFAOYSA-N
XLogP4.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalene;octan-1-ol
CID 90016891
[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674979
[(3R)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674980
octan-1-ol;1,2-xylene
CID 68579692
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
anthracene;hexan-1-ol
CID 174457209
(9-hexylxanthen-9-yl)methanol
CID 59778269
3,9-dibromo-6,6-dioctylbenzo[d][1,3]benzodioxepine
CID 21043429
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
decane;decan-1-ol
CID 22418527

Frequently Asked Questions

What is the IUPAC name of 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol?
The IUPAC name of 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol (CID 46211086) is 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol.
What is the SMILES notation for 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol?
The canonical SMILES for 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol is CCCCCCC1(CCCCCO)Oc2ccccc2O1.
What is the InChIKey of 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol?
The InChIKey is KQMBSNFEOGSFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-4-8-13-18(14-9-5-10-15-19)20-16-11-6-7-12-17(16)21-18/h6-7,11-12,19H,2-5,8-10,13-15H2,1H3.
What are the key properties of 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol?
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol has a molecular weight of 292.42 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol is sourced from PubChem (CID 46211086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).