4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one

C29H43NO4 — CID 139718282

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc21
InChIInChI=1S/C29H43NO4/c1-7-8-9-10-11-12-19-30-26-21-24(32-5)16-17-25(26)27(28(33-6)29(30)31)34-20-18-23(4)15-13-14-22(2)3/h14,16-18,21H,7-13,15,19-20H2,1-6H3/b23-18+
InChIKeyUEQJKOPMFVXUDM-PTGBLXJZSA-N
MW469.67 g/mol
LogP7.45
Rot. Bonds15

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one (PubChem CID 139718282) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
PubChem CID139718282
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc21
InChIInChI=1S/C29H43NO4/c1-7-8-9-10-11-12-19-30-26-21-24(32-5)16-17-25(26)27(28(33-6)29(30)31)34-20-18-23(4)15-13-14-22(2)3/h14,16-18,21H,7-13,15,19-20H2,1-6H3/b23-18+
InChIKeyUEQJKOPMFVXUDM-PTGBLXJZSA-N
XLogP7.45
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813
7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
CID 54250246
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
CID 139717920
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
CID 139717203
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one
CID 139718328

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one (CID 139718282) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(OC)c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc21.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one?
The InChIKey is UEQJKOPMFVXUDM-PTGBLXJZSA-N. The full InChI is InChI=1S/C29H43NO4/c1-7-8-9-10-11-12-19-30-26-21-24(32-5)16-17-25(26)27(28(33-6)29(30)31)34-20-18-23(4)15-13-14-22(2)3/h14,16-18,21H,7-13,15,19-20H2,1-6H3/b23-18+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one has a molecular weight of 469.67 g/mol, XLogP of 7.45, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one is sourced from PubChem (CID 139718282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).