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

C15H20O3 — CID 113437962

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
SMILESC=CCCC(C)(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O3/c1-3-4-8-15(2,16)12-6-7-13-14(11-12)18-10-5-9-17-13/h3,6-7,11,16H,1,4-5,8-10H2,2H3
InChIKeyLZCMIOVHXIICSG-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.02
Rot. Bonds4

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol (PubChem CID 113437962) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
PubChem CID113437962
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
SMILESC=CCCC(C)(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O3/c1-3-4-8-15(2,16)12-6-7-13-14(11-12)18-10-5-9-17-13/h3,6-7,11,16H,1,4-5,8-10H2,2H3
InChIKeyLZCMIOVHXIICSG-UHFFFAOYSA-N
XLogP3.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
CID 144811723
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydrazinylpropan-2-ol
CID 82080622
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propan-2-ol
CID 114832961
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol
CID 66090784
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
CID 95479293
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine
CID 94695521
3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol
CID 63082063
2-(cyclopentylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 61055167
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol (CID 113437962) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol is C=CCCC(C)(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol?
The InChIKey is LZCMIOVHXIICSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-8-15(2,16)12-6-7-13-14(11-12)18-10-5-9-17-13/h3,6-7,11,16H,1,4-5,8-10H2,2H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol has a molecular weight of 248.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol is sourced from PubChem (CID 113437962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).