(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile

C22H38N2O4 — CID 146177728

IUPAC(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile
SMILESCCCCCN(/C=C/C=C(\C#N)CC(O)OCC1COC(C)(C)O1)CCCC
InChIInChI=1S/C22H38N2O4/c1-5-7-9-13-24(12-8-6-2)14-10-11-19(16-23)15-21(25)26-17-20-18-27-22(3,4)28-20/h10-11,14,20-21,25H,5-9,12-13,15,17-18H2,1-4H3/b14-10+,19-11-
InChIKeyLWBLTYHOQSAINS-YPJQUURKSA-N
MW394.56 g/mol
LogP4.12
Rot. Bonds14

About (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile

(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile (PubChem CID 146177728) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile
PubChem CID146177728
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Name(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile
SMILESCCCCCN(/C=C/C=C(\C#N)CC(O)OCC1COC(C)(C)O1)CCCC
InChIInChI=1S/C22H38N2O4/c1-5-7-9-13-24(12-8-6-2)14-10-11-19(16-23)15-21(25)26-17-20-18-27-22(3,4)28-20/h10-11,14,20-21,25H,5-9,12-13,15,17-18H2,1-4H3/b14-10+,19-11-
InChIKeyLWBLTYHOQSAINS-YPJQUURKSA-N
XLogP4.12
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate
CID 89394860
5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]hexyl]-2-methyloxolan-3-ol
CID 143470703
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
CID 177451904
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
CID 166695399
(2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone
CID 100969108
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
CID 622798

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile?
The IUPAC name of (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) is (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile is CCCCCN(/C=C/C=C(\C#N)CC(O)OCC1COC(C)(C)O1)CCCC.
What is the InChIKey of (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile?
The InChIKey is LWBLTYHOQSAINS-YPJQUURKSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-5-7-9-13-24(12-8-6-2)14-10-11-19(16-23)15-21(25)26-17-20-18-27-22(3,4)28-20/h10-11,14,20-21,25H,5-9,12-13,15,17-18H2,1-4H3/b14-10+,19-11-.
What are the key properties of (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile?
(2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile has a molecular weight of 394.56 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[butyl(pentyl)amino]-2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxyethyl]penta-2,4-dienenitrile is sourced from PubChem (CID 146177728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).