[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate

C29H41NO5 — CID 139717920

IUPAC[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
SMILESCCCCOc1c(OC(C)=O)c(=O)n(CCCC)c2cc(OC/C=C(\C)CCC=C(C)C)ccc12
InChIInChI=1S/C29H41NO5/c1-7-9-17-30-26-20-24(33-19-16-22(5)13-11-12-21(3)4)14-15-25(26)27(34-18-10-8-2)28(29(30)32)35-23(6)31/h12,14-16,20H,7-11,13,17-19H2,1-6H3/b22-16+
InChIKeyXOKHKWIHCHLRPN-CJLVFECKSA-N
MW483.65 g/mol
LogP6.98
Rot. Bonds14

About [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate

[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate (PubChem CID 139717920) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate.

Molecular Properties

Compound Name[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
PubChem CID139717920
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
SMILESCCCCOc1c(OC(C)=O)c(=O)n(CCCC)c2cc(OC/C=C(\C)CCC=C(C)C)ccc12
InChIInChI=1S/C29H41NO5/c1-7-9-17-30-26-20-24(33-19-16-22(5)13-11-12-21(3)4)14-15-25(26)27(34-18-10-8-2)28(29(30)32)35-23(6)31/h12,14-16,20H,7-11,13,17-19H2,1-6H3/b22-16+
InChIKeyXOKHKWIHCHLRPN-CJLVFECKSA-N
XLogP6.98
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
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
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-hydroxyquinolin-2-one
CID 139718091
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
CID 139717203
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-1-methylquinolin-2-one
CID 139718525

Frequently Asked Questions

What is the IUPAC name of [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate?
The IUPAC name of [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate (CID 139717920) is [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate.
What is the SMILES notation for [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate?
The canonical SMILES for [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate is CCCCOc1c(OC(C)=O)c(=O)n(CCCC)c2cc(OC/C=C(\C)CCC=C(C)C)ccc12.
What is the InChIKey of [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate?
The InChIKey is XOKHKWIHCHLRPN-CJLVFECKSA-N. The full InChI is InChI=1S/C29H41NO5/c1-7-9-17-30-26-20-24(33-19-16-22(5)13-11-12-21(3)4)14-15-25(26)27(34-18-10-8-2)28(29(30)32)35-23(6)31/h12,14-16,20H,7-11,13,17-19H2,1-6H3/b22-16+.
What are the key properties of [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate?
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate has a molecular weight of 483.65 g/mol, XLogP of 6.98, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate is sourced from PubChem (CID 139717920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).