ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile

C17H27NO2 — CID 143207450

IUPACethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCC.COC1C=CC(C(C#N)C2(O)CCCCC2)=CC1
InChIInChI=1S/C15H21NO2.C2H6/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;1-2/h5-7,13-14,17H,2-4,8-10H2,1H3;1-2H3
InChIKeyOEDLGUXYAULWFL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.75
Rot. Bonds3

About ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile

ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile (PubChem CID 143207450) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
PubChem CID143207450
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
SMILESCC.COC1C=CC(C(C#N)C2(O)CCCCC2)=CC1
InChIInChI=1S/C15H21NO2.C2H6/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;1-2/h5-7,13-14,17H,2-4,8-10H2,1H3;1-2H3
InChIKeyOEDLGUXYAULWFL-UHFFFAOYSA-N
XLogP3.75
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The IUPAC name of ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile (CID 143207450) is ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile.
What is the SMILES notation for ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The canonical SMILES for ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile is CC.COC1C=CC(C(C#N)C2(O)CCCCC2)=CC1.
What is the InChIKey of ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
The InChIKey is OEDLGUXYAULWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C2H6/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;1-2/h5-7,13-14,17H,2-4,8-10H2,1H3;1-2H3.
What are the key properties of ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile?
ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile has a molecular weight of 277.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile is sourced from PubChem (CID 143207450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).