1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol

C15H22O4 — CID 105094300

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
SMILESCCCOCCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22O4/c1-2-7-17-10-6-13(16)12-4-5-14-15(11-12)19-9-3-8-18-14/h4-5,11,13,16H,2-3,6-10H2,1H3
InChIKeyVHGZUPBEQWJALZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.70
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol (PubChem CID 105094300) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
PubChem CID105094300
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
SMILESCCCOCCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22O4/c1-2-7-17-10-6-13(16)12-4-5-14-15(11-12)19-9-3-8-18-14/h4-5,11,13,16H,2-3,6-10H2,1H3
InChIKeyVHGZUPBEQWJALZ-UHFFFAOYSA-N
XLogP2.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(propylamino)propan-1-ol
CID 112510973
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol
CID 103284739
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
CID 82962827
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol (CID 105094300) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol is CCCOCCC(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol?
The InChIKey is VHGZUPBEQWJALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-2-7-17-10-6-13(16)12-4-5-14-15(11-12)19-9-3-8-18-14/h4-5,11,13,16H,2-3,6-10H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol is sourced from PubChem (CID 105094300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).