7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate

C18H32NO5- — CID 23528127

IUPAC7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
SMILESCCCCOC(=O)C(C)CC(CC(CC)C(=O)[O-])C(=O)NC(C)C
InChIInChI=1S/C18H33NO5/c1-6-8-9-24-18(23)13(5)10-15(16(20)19-12(3)4)11-14(7-2)17(21)22/h12-15H,6-11H2,1-5H3,(H,19,20)(H,21,22)/p-1
InChIKeyXTMHFZWHRCDZGV-UHFFFAOYSA-M
MW342.46 g/mol
LogP1.66
Rot. Bonds12

About 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate

7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate (PubChem CID 23528127) has the molecular formula C18H32NO5- and a molecular weight of 342.46 g/mol. Its IUPAC name is 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate.

Molecular Properties

Compound Name7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
PubChem CID23528127
Molecular FormulaC18H32NO5-
Molecular Weight342.46 g/mol
Exact Mass342.23
IUPAC Name7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
SMILESCCCCOC(=O)C(C)CC(CC(CC)C(=O)[O-])C(=O)NC(C)C
InChIInChI=1S/C18H33NO5/c1-6-8-9-24-18(23)13(5)10-15(16(20)19-12(3)4)11-14(7-2)17(21)22/h12-15H,6-11H2,1-5H3,(H,19,20)(H,21,22)/p-1
InChIKeyXTMHFZWHRCDZGV-UHFFFAOYSA-M
XLogP1.66
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate
CID 157215244
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
sodium 4-butoxycarbonyl-2-ethylhexanoate
CID 59938990
2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
CID 154824820
lithium 2-ethyl-4-methylpentanedioate
CID 140808023
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
CID 58586512
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
CID 160751853
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate?
The IUPAC name of 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate (CID 23528127) is 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate.
What is the SMILES notation for 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate?
The canonical SMILES for 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate is CCCCOC(=O)C(C)CC(CC(CC)C(=O)[O-])C(=O)NC(C)C.
What is the InChIKey of 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate?
The InChIKey is XTMHFZWHRCDZGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33NO5/c1-6-8-9-24-18(23)13(5)10-15(16(20)19-12(3)4)11-14(7-2)17(21)22/h12-15H,6-11H2,1-5H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate?
7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate has a molecular weight of 342.46 g/mol, XLogP of 1.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate is sourced from PubChem (CID 23528127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).