(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate

C17H30N2O4 — CID 89394860

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate
SMILESCCCN(/C=C/C=C(\N)C(=O)OCC1COC(C)(C)O1)CCC
InChIInChI=1S/C17H30N2O4/c1-5-9-19(10-6-2)11-7-8-15(18)16(20)21-12-14-13-22-17(3,4)23-14/h7-8,11,14H,5-6,9-10,12-13,18H2,1-4H3/b11-7+,15-8-
InChIKeyXJEZPEQDOKCYOS-WOJXAIDLSA-N
MW326.44 g/mol
LogP2.16
Rot. Bonds9

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate (PubChem CID 89394860) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate
PubChem CID89394860
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate
SMILESCCCN(/C=C/C=C(\N)C(=O)OCC1COC(C)(C)O1)CCC
InChIInChI=1S/C17H30N2O4/c1-5-9-19(10-6-2)11-7-8-15(18)16(20)21-12-14-13-22-17(3,4)23-14/h7-8,11,14H,5-6,9-10,12-13,18H2,1-4H3/b11-7+,15-8-
InChIKeyXJEZPEQDOKCYOS-WOJXAIDLSA-N
XLogP2.16
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
CID 142383371
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate
CID 138528763
(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile
CID 146177728
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylsulfanylacetate
CID 144775228
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]ethoxy]acetate
CID 163831813
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate (CID 89394860) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate is CCCN(/C=C/C=C(\N)C(=O)OCC1COC(C)(C)O1)CCC.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate?
The InChIKey is XJEZPEQDOKCYOS-WOJXAIDLSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-5-9-19(10-6-2)11-7-8-15(18)16(20)21-12-14-13-22-17(3,4)23-14/h7-8,11,14H,5-6,9-10,12-13,18H2,1-4H3/b11-7+,15-8-.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate has a molecular weight of 326.44 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate is sourced from PubChem (CID 89394860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).