3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one

C19H27NO — CID 135128699

IUPAC3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one
SMILESCc1c(CCCC/C=C/C(C)C)[nH]c2c(c1=O)=CCCC=2
InChIInChI=1S/C19H27NO/c1-14(2)10-6-4-5-7-12-17-15(3)19(21)16-11-8-9-13-18(16)20-17/h6,10-11,13-14,20H,4-5,7-9,12H2,1-3H3/b10-6+
InChIKeyPKCBNAJTVVVBAS-UXBLZVDNSA-N
MW285.43 g/mol
LogP2.96
Rot. Bonds6

About 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one

3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one (PubChem CID 135128699) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one
PubChem CID135128699
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one
SMILESCc1c(CCCC/C=C/C(C)C)[nH]c2c(c1=O)=CCCC=2
InChIInChI=1S/C19H27NO/c1-14(2)10-6-4-5-7-12-17-15(3)19(21)16-11-8-9-13-18(16)20-17/h6,10-11,13-14,20H,4-5,7-9,12H2,1-3H3/b10-6+
InChIKeyPKCBNAJTVVVBAS-UXBLZVDNSA-N
XLogP2.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one (CID 135128699) is 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one is Cc1c(CCCC/C=C/C(C)C)[nH]c2c(c1=O)=CCCC=2.
What is the InChIKey of 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one?
The InChIKey is PKCBNAJTVVVBAS-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H27NO/c1-14(2)10-6-4-5-7-12-17-15(3)19(21)16-11-8-9-13-18(16)20-17/h6,10-11,13-14,20H,4-5,7-9,12H2,1-3H3/b10-6+.
What are the key properties of 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one?
3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one has a molecular weight of 285.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-7-methyloct-5-enyl]-6,7-dihydro-1H-quinolin-4-one is sourced from PubChem (CID 135128699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).