4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one

C35H55NO4 — CID 139718047

IUPAC4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
SMILESCCCCCCCCOc1ccc2c(OCCCC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCC)c2c1
InChIInChI=1S/C35H55NO4/c1-7-10-13-14-15-16-25-38-30-20-21-31-32(27-30)36(23-11-8-2)35(37)34(33(31)39-24-12-9-3)40-26-22-29(6)19-17-18-28(4)5/h18,20-22,27H,7-17,19,23-26H2,1-6H3/b29-22+
InChIKeyCMDHXQRQEFPNFN-QUPMIFSKSA-N
MW553.83 g/mol
LogP9.79
Rot. Bonds21

About 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one

4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one (PubChem CID 139718047) has the molecular formula C35H55NO4 and a molecular weight of 553.83 g/mol. Its IUPAC name is 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
PubChem CID139718047
Molecular FormulaC35H55NO4
Molecular Weight553.83 g/mol
Exact Mass553.41
IUPAC Name4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
SMILESCCCCCCCCOc1ccc2c(OCCCC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCC)c2c1
InChIInChI=1S/C35H55NO4/c1-7-10-13-14-15-16-25-38-30-20-21-31-32(27-30)36(23-11-8-2)35(37)34(33(31)39-24-12-9-3)40-26-22-29(6)19-17-18-28(4)5/h18,20-22,27H,7-17,19,23-26H2,1-6H3/b29-22+
InChIKeyCMDHXQRQEFPNFN-QUPMIFSKSA-N
XLogP9.79
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 59.79
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'}

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

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Launch Full Analysis

Related Compounds

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
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]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
CID 139717920
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
CID 139718091
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23300272
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one?
The IUPAC name of 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one (CID 139718047) is 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one.
What is the SMILES notation for 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one?
The canonical SMILES for 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one is CCCCCCCCOc1ccc2c(OCCCC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCC)c2c1.
What is the InChIKey of 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one?
The InChIKey is CMDHXQRQEFPNFN-QUPMIFSKSA-N. The full InChI is InChI=1S/C35H55NO4/c1-7-10-13-14-15-16-25-38-30-20-21-31-32(27-30)36(23-11-8-2)35(37)34(33(31)39-24-12-9-3)40-26-22-29(6)19-17-18-28(4)5/h18,20-22,27H,7-17,19,23-26H2,1-6H3/b29-22+.
What are the key properties of 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one?
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one has a molecular weight of 553.83 g/mol, XLogP of 9.79, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one is sourced from PubChem (CID 139718047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).