1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol

C16H23ClO3 — CID 83158621

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
SMILESCC(C)CCCC(O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H23ClO3/c1-11(2)5-3-6-14(18)12-9-13(17)16-15(10-12)19-7-4-8-20-16/h9-11,14,18H,3-8H2,1-2H3
InChIKeyKDDAJFFYOZFJOL-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.36
Rot. Bonds5

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol (PubChem CID 83158621) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
PubChem CID83158621
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
SMILESCC(C)CCCC(O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H23ClO3/c1-11(2)5-3-6-14(18)12-9-13(17)16-15(10-12)19-7-4-8-20-16/h9-11,14,18H,3-8H2,1-2H3
InChIKeyKDDAJFFYOZFJOL-UHFFFAOYSA-N
XLogP4.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
CID 65150505
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
CID 65099963
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol
CID 65418218
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol (CID 83158621) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol is CC(C)CCCC(O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol?
The InChIKey is KDDAJFFYOZFJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-11(2)5-3-6-14(18)12-9-13(17)16-15(10-12)19-7-4-8-20-16/h9-11,14,18H,3-8H2,1-2H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol has a molecular weight of 298.81 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol is sourced from PubChem (CID 83158621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).