(E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid

C26H44N2O4 — CID 142313716

IUPAC(E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid
SMILESC/C=C/C.C=C/C(=C\C(=C/C)CCN1CCC2(CC1)CNCCO2)CCOCCC(=O)O
InChIInChI=1S/C22H36N2O4.C4H8/c1-3-19(17-20(4-2)6-14-27-15-7-21(25)26)5-11-24-12-8-22(9-13-24)18-23-10-16-28-22;1-3-4-2/h3-4,17,23H,2,5-16,18H2,1H3,(H,25,26);3-4H,1-2H3/b19-3-,20-17+;4-3+
InChIKeyCCCNCLLDXSRLOH-DVKBLQLPSA-N
MW448.65 g/mol
LogP4.35
Rot. Bonds11

About (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid

(E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid (PubChem CID 142313716) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid.

Molecular Properties

Compound Name(E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid
PubChem CID142313716
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name(E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid
SMILESC/C=C/C.C=C/C(=C\C(=C/C)CCN1CCC2(CC1)CNCCO2)CCOCCC(=O)O
InChIInChI=1S/C22H36N2O4.C4H8/c1-3-19(17-20(4-2)6-14-27-15-7-21(25)26)5-11-24-12-8-22(9-13-24)18-23-10-16-28-22;1-3-4-2/h3-4,17,23H,2,5-16,18H2,1H3,(H,25,26);3-4H,1-2H3/b19-3-,20-17+;4-3+
InChIKeyCCCNCLLDXSRLOH-DVKBLQLPSA-N
XLogP4.35
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid with MolForge

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Related Compounds

9-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)nonan-1-ol
CID 141353204
1-oxa-4,9-diazaspiro[5.5]undecane-9-carbaldehyde
CID 89465603
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane
CID 142313752
2,2-dimethylpropyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 163569785
4-but-3-enyl-9-[(Z)-3-ethenylpent-3-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971301
2,2-dimethylpentane;1-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 145241983
acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 154907465
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
1-oxa-4,9-diazaspiro[5.5]undecan-9-yl(phenyl)methanone;hydrochloride
CID 155832204
3-[3-(azetidin-1-yl)propoxy]propanoic acid
CID 166535347
(4-methylphenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 97449214
3-(2-methoxyethoxy)propanoic acid;1-propylpiperidine
CID 175288868

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid?
The IUPAC name of (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid (CID 142313716) is (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid.
What is the SMILES notation for (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid?
The canonical SMILES for (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid is C/C=C/C.C=C/C(=C\C(=C/C)CCN1CCC2(CC1)CNCCO2)CCOCCC(=O)O.
What is the InChIKey of (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid?
The InChIKey is CCCNCLLDXSRLOH-DVKBLQLPSA-N. The full InChI is InChI=1S/C22H36N2O4.C4H8/c1-3-19(17-20(4-2)6-14-27-15-7-21(25)26)5-11-24-12-8-22(9-13-24)18-23-10-16-28-22;1-3-4-2/h3-4,17,23H,2,5-16,18H2,1H3,(H,25,26);3-4H,1-2H3/b19-3-,20-17+;4-3+.
What are the key properties of (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid?
(E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid has a molecular weight of 448.65 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;3-[(3Z,5Z)-3-ethenyl-5-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]hepta-3,5-dienoxy]propanoic acid is sourced from PubChem (CID 142313716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).