(E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile

C19H23NO — CID 10802790

IUPAC(E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile
SMILESCOc1ccc2c(c1)CCC=C2CC/C=C/CCCC#N
InChIInChI=1S/C19H23NO/c1-21-18-12-13-19-16(10-8-11-17(19)15-18)9-6-4-2-3-5-7-14-20/h2,4,10,12-13,15H,3,5-9,11H2,1H3/b4-2+
InChIKeyYSZGFYRMDDQQFQ-DUXPYHPUSA-N
MW281.40 g/mol
LogP5.06
Rot. Bonds7

About (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile

(E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile (PubChem CID 10802790) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile.

Molecular Properties

Compound Name(E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile
PubChem CID10802790
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name(E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile
SMILESCOc1ccc2c(c1)CCC=C2CC/C=C/CCCC#N
InChIInChI=1S/C19H23NO/c1-21-18-12-13-19-16(10-8-11-17(19)15-18)9-6-4-2-3-5-7-14-20/h2,4,10,12-13,15H,3,5-9,11H2,1H3/b4-2+
InChIKeyYSZGFYRMDDQQFQ-DUXPYHPUSA-N
XLogP5.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluorophenyl)ethyl]-7-methoxy-1,2-dihydronaphthalene
CID 172732247
6-methoxy-3,4-dihydronaphthalene-1-carbaldehyde
CID 13275745
2-(7-methoxy-3,4-dihydronaphthalen-1-yl)-N-[2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl]ethanamine
CID 123816492
7-methoxy-3,4-dihydronaphthalene-1-carbonitrile
CID 11521201
2-methoxy-5-methyl-8,9-dihydro-7H-benzo[7]annulene
CID 13275751
4-(6-methoxy-2,3-dioxoindol-1-yl)butanenitrile
CID 61356756
6,7-dimethoxy-4-[(4-methoxyphenyl)methyl]-1,2-dihydronaphthalene
CID 58612274
7-methyl-4-propyl-1,2-dihydronaphthalene
CID 145183913
(E)-5-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)pent-2-enal
CID 118564183
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile
CID 24693523
2-[(E)-2-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138968542

Frequently Asked Questions

What is the IUPAC name of (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile?
The IUPAC name of (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile (CID 10802790) is (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile.
What is the SMILES notation for (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile?
The canonical SMILES for (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile is COc1ccc2c(c1)CCC=C2CC/C=C/CCCC#N.
What is the InChIKey of (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile?
The InChIKey is YSZGFYRMDDQQFQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H23NO/c1-21-18-12-13-19-16(10-8-11-17(19)15-18)9-6-4-2-3-5-7-14-20/h2,4,10,12-13,15H,3,5-9,11H2,1H3/b4-2+.
What are the key properties of (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile?
(E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile has a molecular weight of 281.40 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(6-methoxy-3,4-dihydronaphthalen-1-yl)oct-5-enenitrile is sourced from PubChem (CID 10802790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).