ethane;4-hexan-3-yloxybenzonitrile

C15H23NO — CID 143097609

IUPACethane;4-hexan-3-yloxybenzonitrile
SMILESCC.CCCC(CC)Oc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO.C2H6/c1-3-5-12(4-2)15-13-8-6-11(10-14)7-9-13;1-2/h6-9,12H,3-5H2,1-2H3;1-2H3
InChIKeyWQVBBPRKSQQPSV-UHFFFAOYSA-N
MW233.36 g/mol
LogP4.54
Rot. Bonds5

About ethane;4-hexan-3-yloxybenzonitrile

ethane;4-hexan-3-yloxybenzonitrile (PubChem CID 143097609) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is ethane;4-hexan-3-yloxybenzonitrile.

Molecular Properties

Compound Nameethane;4-hexan-3-yloxybenzonitrile
PubChem CID143097609
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC Nameethane;4-hexan-3-yloxybenzonitrile
SMILESCC.CCCC(CC)Oc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO.C2H6/c1-3-5-12(4-2)15-13-8-6-11(10-14)7-9-13;1-2/h6-9,12H,3-5H2,1-2H3;1-2H3
InChIKeyWQVBBPRKSQQPSV-UHFFFAOYSA-N
XLogP4.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
2-(4-cyanophenoxy)-3-hydroxypentanoic acid
CID 18408234
4-[4-(1-bromohexoxy)phenyl]benzonitrile
CID 163213630
1-butoxy-4-pentan-3-yloxybenzene
CID 90865394
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-hexan-3-yloxy-N-(4-methylheptan-4-yl)aniline
CID 166679637
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile
CID 134242929
4-[(2S)-2-fluorohexoxy]benzonitrile
CID 139777723
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729

Frequently Asked Questions

What is the IUPAC name of ethane;4-hexan-3-yloxybenzonitrile?
The IUPAC name of ethane;4-hexan-3-yloxybenzonitrile (CID 143097609) is ethane;4-hexan-3-yloxybenzonitrile.
What is the SMILES notation for ethane;4-hexan-3-yloxybenzonitrile?
The canonical SMILES for ethane;4-hexan-3-yloxybenzonitrile is CC.CCCC(CC)Oc1ccc(C#N)cc1.
What is the InChIKey of ethane;4-hexan-3-yloxybenzonitrile?
The InChIKey is WQVBBPRKSQQPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C2H6/c1-3-5-12(4-2)15-13-8-6-11(10-14)7-9-13;1-2/h6-9,12H,3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;4-hexan-3-yloxybenzonitrile?
ethane;4-hexan-3-yloxybenzonitrile has a molecular weight of 233.36 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hexan-3-yloxybenzonitrile is sourced from PubChem (CID 143097609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).