(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile

C21H29NO — CID 10149664

IUPAC(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
SMILESCCCOc1cc2c(cc1/C(C)=C\C#N)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H29NO/c1-7-12-23-19-14-18-17(13-16(19)15(2)8-11-22)20(3,4)9-10-21(18,5)6/h8,13-14H,7,9-10,12H2,1-6H3/b15-8-
InChIKeyRTXITYKPQXMDII-NVNXTCNLSA-N
MW311.47 g/mol
LogP5.75
Rot. Bonds4

About (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile

(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile (PubChem CID 10149664) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
PubChem CID10149664
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
SMILESCCCOc1cc2c(cc1/C(C)=C\C#N)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H29NO/c1-7-12-23-19-14-18-17(13-16(19)15(2)8-11-22)20(3,4)9-10-21(18,5)6/h8,13-14H,7,9-10,12H2,1-6H3/b15-8-
InChIKeyRTXITYKPQXMDII-NVNXTCNLSA-N
XLogP5.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile (CID 10149664) is (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile is CCCOc1cc2c(cc1/C(C)=C\C#N)C(C)(C)CCC2(C)C.
What is the InChIKey of (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile?
The InChIKey is RTXITYKPQXMDII-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H29NO/c1-7-12-23-19-14-18-17(13-16(19)15(2)8-11-22)20(3,4)9-10-21(18,5)6/h8,13-14H,7,9-10,12H2,1-6H3/b15-8-.
What are the key properties of (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile?
(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile has a molecular weight of 311.47 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile is sourced from PubChem (CID 10149664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).