(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid

C17H29NO3 — CID 174985662

IUPAC(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CCC(=O)NC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-5-6-7-8-9-14(11-13-16(20)21)10-12-15(19)18-17(2,3)4/h9,11,13H,5-8,10,12H2,1-4H3,(H,18,19)(H,20,21)/b13-11+,14-9+
InChIKeyFPZDWWYLEBVWIA-AOAVBJDHSA-N
MW295.42 g/mol
LogP3.83
Rot. Bonds9

About (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid

(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid (PubChem CID 174985662) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid
PubChem CID174985662
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid
SMILESCCCCC/C=C(/C=C/C(=O)O)CCC(=O)NC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-5-6-7-8-9-14(11-13-16(20)21)10-12-15(19)18-17(2,3)4/h9,11,13H,5-8,10,12H2,1-4H3,(H,18,19)(H,20,21)/b13-11+,14-9+
InChIKeyFPZDWWYLEBVWIA-AOAVBJDHSA-N
XLogP3.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-4-[3-(methylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985640
(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985623
N,N'-ditert-butylhexanediamide
CID 3593481
(2E,4E)-4-[2-(benzylamino)-2-oxoethyl]deca-2,4-dienoic acid
CID 174987194
but-2-enedioic acid;undecane
CID 157202832
N-tert-butylhex-5-enamide
CID 15640339
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
N-tert-butyl-4-methyldecanamide
CID 134368899
N-tert-butyl-4-hydroxybutanamide
CID 11829724
(Z)-oct-2-enoic acid
CID 5282713
2-hexylidenenonanal
CID 54074680

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid (CID 174985662) is (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid is CCCCC/C=C(/C=C/C(=O)O)CCC(=O)NC(C)(C)C.
What is the InChIKey of (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid?
The InChIKey is FPZDWWYLEBVWIA-AOAVBJDHSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-6-7-8-9-14(11-13-16(20)21)10-12-15(19)18-17(2,3)4/h9,11,13H,5-8,10,12H2,1-4H3,(H,18,19)(H,20,21)/b13-11+,14-9+.
What are the key properties of (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid?
(2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid has a molecular weight of 295.42 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[3-(tert-butylamino)-3-oxopropyl]deca-2,4-dienoic acid is sourced from PubChem (CID 174985662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).