4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate

C16H29NO4 — CID 174671057

IUPAC4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate
SMILESCCC(CC(=O)OC1CCCCC1)C(=O)ON(CC)CC
InChIInChI=1S/C16H29NO4/c1-4-13(16(19)21-17(5-2)6-3)12-15(18)20-14-10-8-7-9-11-14/h13-14H,4-12H2,1-3H3
InChIKeyXDAWOHGNJHSWBF-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.08
Rot. Bonds8

About 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate

4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate (PubChem CID 174671057) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate
PubChem CID174671057
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate
SMILESCCC(CC(=O)OC1CCCCC1)C(=O)ON(CC)CC
InChIInChI=1S/C16H29NO4/c1-4-13(16(19)21-17(5-2)6-3)12-15(18)20-14-10-8-7-9-11-14/h13-14H,4-12H2,1-3H3
InChIKeyXDAWOHGNJHSWBF-UHFFFAOYSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 4-(diethylamino)-2-ethyl-4-oxobutanoate
CID 58332881
cyclohexyl 2-(aminomethyl)butanoate
CID 65220233
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate
CID 175248838
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cyclohexyl 3-chlorobutanoate
CID 19736706
cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
cyclohexyl propanoate;dihydrochloride
CID 172803130
cyclopentyl 2-aminobutanoate;hydrochloride
CID 175315314
4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate
CID 10804113
cyclohexyl 3-dodecylheptadecanoate
CID 23148804

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate (CID 174671057) is 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate is CCC(CC(=O)OC1CCCCC1)C(=O)ON(CC)CC.
What is the InChIKey of 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate?
The InChIKey is XDAWOHGNJHSWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-13(16(19)21-17(5-2)6-3)12-15(18)20-14-10-8-7-9-11-14/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate?
4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate has a molecular weight of 299.41 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate is sourced from PubChem (CID 174671057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).