2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane

C20H29N — CID 144612420

IUPAC2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane
SMILESC=C(C)/C=C\c1ccc2ccc(C)nc2c1C.CC.CC
InChIInChI=1S/C16H17N.2C2H6/c1-11(2)5-7-14-9-10-15-8-6-12(3)17-16(15)13(14)4;2*1-2/h5-10H,1H2,2-4H3;2*1-2H3/b7-5-;;
InChIKeyOGHPHGSSLHLWPY-MWKZNRQPSA-N
MW283.46 g/mol
LogP6.49
Rot. Bonds2

About 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane

2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane (PubChem CID 144612420) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane.

Molecular Properties

Compound Name2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane
PubChem CID144612420
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane
SMILESC=C(C)/C=C\c1ccc2ccc(C)nc2c1C.CC.CC
InChIInChI=1S/C16H17N.2C2H6/c1-11(2)5-7-14-9-10-15-8-6-12(3)17-16(15)13(14)4;2*1-2/h5-10H,1H2,2-4H3;2*1-2H3/b7-5-;;
InChIKeyOGHPHGSSLHLWPY-MWKZNRQPSA-N
XLogP6.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane?
The IUPAC name of 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane (CID 144612420) is 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane.
What is the SMILES notation for 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane?
The canonical SMILES for 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane is C=C(C)/C=C\c1ccc2ccc(C)nc2c1C.CC.CC.
What is the InChIKey of 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane?
The InChIKey is OGHPHGSSLHLWPY-MWKZNRQPSA-N. The full InChI is InChI=1S/C16H17N.2C2H6/c1-11(2)5-7-14-9-10-15-8-6-12(3)17-16(15)13(14)4;2*1-2/h5-10H,1H2,2-4H3;2*1-2H3/b7-5-;;.
What are the key properties of 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane?
2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane has a molecular weight of 283.46 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-7-[(1Z)-3-methylbuta-1,3-dienyl]quinoline;ethane is sourced from PubChem (CID 144612420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).