hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate

C18H27NO3 — CID 175091697

IUPAChexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)c1ccccc1N(CC)CC
InChIInChI=1S/C18H27NO3/c1-4-7-8-11-14-22-18(21)17(20)15-12-9-10-13-16(15)19(5-2)6-3/h9-10,12-13H,4-8,11,14H2,1-3H3
InChIKeyPNZCPQYXTCDMMB-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.84
Rot. Bonds10

About hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate

hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate (PubChem CID 175091697) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namehexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate
PubChem CID175091697
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namehexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)c1ccccc1N(CC)CC
InChIInChI=1S/C18H27NO3/c1-4-7-8-11-14-22-18(21)17(20)15-12-9-10-13-16(15)19(5-2)6-3/h9-10,12-13H,4-8,11,14H2,1-3H3
InChIKeyPNZCPQYXTCDMMB-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-octoxy-2-oxoacetyl)phenyl]acetic acid
CID 71519162
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate?
The IUPAC name of hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate (CID 175091697) is hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate.
What is the SMILES notation for hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate?
The canonical SMILES for hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate is CCCCCCOC(=O)C(=O)c1ccccc1N(CC)CC.
What is the InChIKey of hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate?
The InChIKey is PNZCPQYXTCDMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-7-8-11-14-22-18(21)17(20)15-12-9-10-13-16(15)19(5-2)6-3/h9-10,12-13H,4-8,11,14H2,1-3H3.
What are the key properties of hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate?
hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate has a molecular weight of 305.42 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate is sourced from PubChem (CID 175091697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).