5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol

C13H20O3 — CID 141230972

IUPAC5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol
SMILESOCCCCCC1C=CC2=C(C1)OCCO2
InChIInChI=1S/C13H20O3/c14-7-3-1-2-4-11-5-6-12-13(10-11)16-9-8-15-12/h5-6,11,14H,1-4,7-10H2
InChIKeyNJWVEHUWDGNJIT-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.37
Rot. Bonds5

About 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol

5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol (PubChem CID 141230972) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol
PubChem CID141230972
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol
SMILESOCCCCCC1C=CC2=C(C1)OCCO2
InChIInChI=1S/C13H20O3/c14-7-3-1-2-4-11-5-6-12-13(10-11)16-9-8-15-12/h5-6,11,14H,1-4,7-10H2
InChIKeyNJWVEHUWDGNJIT-UHFFFAOYSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.37
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

Octahydronaphtho-dioxin
CID 166175005
1,2,3,4a,5,6,6a,7-Octahydrocyclohepta[f]chromen-10-ol
CID 70560257
4a,6,6a,7,8,9,11a,11b-Octahydrocyclohepta[c]chromen-10-ol
CID 70560480
3-[2-(2-Cyclohexa-1,5-dien-1-yloxyethoxy)ethoxymethyl]cyclohexan-1-ol
CID 70838019
(2S)-1-(3-methoxycyclohexa-2,4-dien-1-yl)pentan-2-ol
CID 89328441
4-(3,4-Dimethoxycyclohexa-2,4-dien-1-yl)butan-1-ol
CID 90944342
4a,8a-Dihydro-1,4-benzodioxin-6-yl(cyclopentyl)methanol
CID 118879151
2-[2-(2-Methoxyethyl)-4-(6-methyl-4,4a-dihydronaphthalen-2-yl)cyclohexa-1,5-dien-1-yl]oxyethanol
CID 132152001
[(2R)-3,4,5,6-tetrahydro-2H-chromen-2-yl]methanol
CID 134311525
1-Methoxy-3,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-ol
CID 134345916
3-(6-Methoxy-1,8a-dihydronaphthalen-2-yl)pentan-2-ol
CID 141893750
(3E)-4-ethenoxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]hexa-1,3,5-trien-2-ol
CID 155570282

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol?
The IUPAC name of 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol (CID 141230972) is 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol.
What is the SMILES notation for 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol?
The canonical SMILES for 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol is OCCCCCC1C=CC2=C(C1)OCCO2.
What is the InChIKey of 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol?
The InChIKey is NJWVEHUWDGNJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c14-7-3-1-2-4-11-5-6-12-13(10-11)16-9-8-15-12/h5-6,11,14H,1-4,7-10H2.
What are the key properties of 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol?
5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol has a molecular weight of 224.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)pentan-1-ol is sourced from PubChem (CID 141230972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).