ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

C18H30N2O — CID 145394550

IUPACethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC.CC
InChIInChI=1S/C16H24N2O.C2H6/c1-5-15(19-4)12-14(2)13-18-10-7-16(3,6-9-17)8-11-18;1-2/h5,12H,1-2,6-8,10-11,13H2,3-4H3;1-2H3/b15-12+;
InChIKeyDQRVRKYUACSUMY-JRUHLWALSA-N
MW290.45 g/mol
LogP4.30
Rot. Bonds6

About ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394550) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394550
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Nameethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC.CC
InChIInChI=1S/C16H24N2O.C2H6/c1-5-15(19-4)12-14(2)13-18-10-7-16(3,6-9-17)8-11-18;1-2/h5,12H,1-2,6-8,10-11,13H2,3-4H3;1-2H3/b15-12+;
InChIKeyDQRVRKYUACSUMY-JRUHLWALSA-N
XLogP4.30
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394550) is ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC.CC.
What is the InChIKey of ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is DQRVRKYUACSUMY-JRUHLWALSA-N. The full InChI is InChI=1S/C16H24N2O.C2H6/c1-5-15(19-4)12-14(2)13-18-10-7-16(3,6-9-17)8-11-18;1-2/h5,12H,1-2,6-8,10-11,13H2,3-4H3;1-2H3/b15-12+;.
What are the key properties of ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 290.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).