ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate

C20H27NO2 — CID 142020367

IUPACethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate
SMILESC/C=C\C(=C/C)Cc1cnc2c(c1C(=O)OC)=CCCC=2.CC
InChIInChI=1S/C18H21NO2.C2H6/c1-4-8-13(5-2)11-14-12-19-16-10-7-6-9-15(16)17(14)18(20)21-3;1-2/h4-5,8-10,12H,6-7,11H2,1-3H3;1-2H3/b8-4-,13-5+;
InChIKeyOZVNTPYLSYRLON-KCILVEELSA-N
MW313.44 g/mol
LogP3.31
Rot. Bonds4

About ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate

ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate (PubChem CID 142020367) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate
PubChem CID142020367
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate
SMILESC/C=C\C(=C/C)Cc1cnc2c(c1C(=O)OC)=CCCC=2.CC
InChIInChI=1S/C18H21NO2.C2H6/c1-4-8-13(5-2)11-14-12-19-16-10-7-6-9-15(16)17(14)18(20)21-3;1-2/h4-5,8-10,12H,6-7,11H2,1-3H3;1-2H3/b8-4-,13-5+;
InChIKeyOZVNTPYLSYRLON-KCILVEELSA-N
XLogP3.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate?
The IUPAC name of ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate (CID 142020367) is ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate.
What is the SMILES notation for ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate?
The canonical SMILES for ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate is C/C=C\C(=C/C)Cc1cnc2c(c1C(=O)OC)=CCCC=2.CC.
What is the InChIKey of ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate?
The InChIKey is OZVNTPYLSYRLON-KCILVEELSA-N. The full InChI is InChI=1S/C18H21NO2.C2H6/c1-4-8-13(5-2)11-14-12-19-16-10-7-6-9-15(16)17(14)18(20)21-3;1-2/h4-5,8-10,12H,6-7,11H2,1-3H3;1-2H3/b8-4-,13-5+;.
What are the key properties of ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate?
ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(Z,2Z)-2-ethylidenepent-3-enyl]-6,7-dihydroquinoline-4-carboxylate is sourced from PubChem (CID 142020367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).