tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

C24H43NO3 — CID 142992974

IUPACtert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESC=C/C=C(C(=C/C)\C1=CCN(C(=O)OC(C)(C)C)CC1)/C(O)CC.CC.CC
InChIInChI=1S/C20H31NO3.2C2H6/c1-7-10-17(18(22)9-3)16(8-2)15-11-13-21(14-12-15)19(23)24-20(4,5)6;2*1-2/h7-8,10-11,18,22H,1,9,12-14H2,2-6H3;2*1-2H3/b16-8-,17-10+;;
InChIKeyFLAIQGDEOOKNDX-KWTRVEOASA-N
MW393.61 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 142992974) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID142992974
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Nametert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESC=C/C=C(C(=C/C)\C1=CCN(C(=O)OC(C)(C)C)CC1)/C(O)CC.CC.CC
InChIInChI=1S/C20H31NO3.2C2H6/c1-7-10-17(18(22)9-3)16(8-2)15-11-13-21(14-12-15)19(23)24-20(4,5)6;2*1-2/h7-8,10-11,18,22H,1,9,12-14H2,2-6H3;2*1-2H3/b16-8-,17-10+;;
InChIKeyFLAIQGDEOOKNDX-KWTRVEOASA-N
XLogP6.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[1-(hydroxymethyl)-4,5,6,7-tetrahydro-3H-inden-5-yl]-N-methylcarbamate
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tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205680
tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142992975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 142992974) is tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is C=C/C=C(C(=C/C)\C1=CCN(C(=O)OC(C)(C)C)CC1)/C(O)CC.CC.CC.
What is the InChIKey of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is FLAIQGDEOOKNDX-KWTRVEOASA-N. The full InChI is InChI=1S/C20H31NO3.2C2H6/c1-7-10-17(18(22)9-3)16(8-2)15-11-13-21(14-12-15)19(23)24-20(4,5)6;2*1-2/h7-8,10-11,18,22H,1,9,12-14H2,2-6H3;2*1-2H3/b16-8-,17-10+;;.
What are the key properties of tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 393.61 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 142992974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).