[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate

C20H29NO5 — CID 21334798

IUPAC[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate
SMILESCCCCCCC(OC(=O)c1ccc(/C=C/C(O)O)cc1)C(=O)NCC
InChIInChI=1S/C20H29NO5/c1-3-5-6-7-8-17(19(24)21-4-2)26-20(25)16-12-9-15(10-13-16)11-14-18(22)23/h9-14,17-18,22-23H,3-8H2,1-2H3,(H,21,24)/b14-11+
InChIKeyAYXQRTUNIMTCCF-SDNWHVSQSA-N
MW363.45 g/mol
LogP2.64
Rot. Bonds11

About [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate

[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate (PubChem CID 21334798) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate.

Molecular Properties

Compound Name[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate
PubChem CID21334798
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate
SMILESCCCCCCC(OC(=O)c1ccc(/C=C/C(O)O)cc1)C(=O)NCC
InChIInChI=1S/C20H29NO5/c1-3-5-6-7-8-17(19(24)21-4-2)26-20(25)16-12-9-15(10-13-16)11-14-18(22)23/h9-14,17-18,22-23H,3-8H2,1-2H3,(H,21,24)/b14-11+
InChIKeyAYXQRTUNIMTCCF-SDNWHVSQSA-N
XLogP2.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid
CID 59926034
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
octan-2-yl 4-acetamidobenzoate
CID 102596170
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
1-hydroxydecyl benzoate
CID 54112556
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
CID 122459016
tridecan-5-yl 4-bromobenzoate
CID 603242
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4623630

Frequently Asked Questions

What is the IUPAC name of [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate?
The IUPAC name of [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate (CID 21334798) is [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate.
What is the SMILES notation for [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate?
The canonical SMILES for [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate is CCCCCCC(OC(=O)c1ccc(/C=C/C(O)O)cc1)C(=O)NCC.
What is the InChIKey of [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate?
The InChIKey is AYXQRTUNIMTCCF-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H29NO5/c1-3-5-6-7-8-17(19(24)21-4-2)26-20(25)16-12-9-15(10-13-16)11-14-18(22)23/h9-14,17-18,22-23H,3-8H2,1-2H3,(H,21,24)/b14-11+.
What are the key properties of [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate?
[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate has a molecular weight of 363.45 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate is sourced from PubChem (CID 21334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).