2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid

C17H33NO5 — CID 153295804

IUPAC2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid
SMILESCCCCCCCOCCOC(=O)CC(C(=O)O)N(CC)CC
InChIInChI=1S/C17H33NO5/c1-4-7-8-9-10-11-22-12-13-23-16(19)14-15(17(20)21)18(5-2)6-3/h15H,4-14H2,1-3H3,(H,20,21)
InChIKeyHRDTXVTURYRADU-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.70
Rot. Bonds15

About 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid

2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid (PubChem CID 153295804) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid
PubChem CID153295804
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid
SMILESCCCCCCCOCCOC(=O)CC(C(=O)O)N(CC)CC
InChIInChI=1S/C17H33NO5/c1-4-7-8-9-10-11-22-12-13-23-16(19)14-15(17(20)21)18(5-2)6-3/h15H,4-14H2,1-3H3,(H,20,21)
InChIKeyHRDTXVTURYRADU-UHFFFAOYSA-N
XLogP2.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.70
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

2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-dodecoxyethyl octadecanoate
CID 23042460
4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid
CID 153374847
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473
2-[2-(2-dodecoxyethoxy)ethoxymethyl]propanedioic acid
CID 174568583
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid?
The IUPAC name of 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid (CID 153295804) is 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid?
The canonical SMILES for 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid is CCCCCCCOCCOC(=O)CC(C(=O)O)N(CC)CC.
What is the InChIKey of 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid?
The InChIKey is HRDTXVTURYRADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-4-7-8-9-10-11-22-12-13-23-16(19)14-15(17(20)21)18(5-2)6-3/h15H,4-14H2,1-3H3,(H,20,21).
What are the key properties of 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid?
2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid has a molecular weight of 331.45 g/mol, XLogP of 2.70, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 153295804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).