1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid

C14H19NO4 — CID 143838692

IUPAC1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESC=C/C=C\C=C(/C)COC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-4-5-7-11(2)10-19-14(18)15-9-6-8-12(15)13(16)17/h3-5,7,12H,1,6,8-10H2,2H3,(H,16,17)/b5-4-,11-7+
InChIKeyWKJAHSOPOPVYPJ-DNFZQOLXSA-N
MW265.31 g/mol
LogP2.36
Rot. Bonds5

About 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid

1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid (PubChem CID 143838692) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid
PubChem CID143838692
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESC=C/C=C\C=C(/C)COC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H19NO4/c1-3-4-5-7-11(2)10-19-14(18)15-9-6-8-12(15)13(16)17/h3-5,7,12H,1,6,8-10H2,2H3,(H,16,17)/b5-4-,11-7+
InChIKeyWKJAHSOPOPVYPJ-DNFZQOLXSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.36
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

(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
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CID 10976836
1-(2-methylpropoxycarbonyl)piperidine-2-carboxylic acid
CID 43176408
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2R)-1-pent-4-enoylpyrrolidine-2-carboxylic acid
CID 58070890
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
(2S)-1-[2-(4-methoxy-4-oxobut-2-enoyl)oxyacetyl]pyrrolidine-2-carboxylic acid
CID 66619116
(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid
CID 137349216
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 10956492
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid (CID 143838692) is 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid is C=C/C=C\C=C(/C)COC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid?
The InChIKey is WKJAHSOPOPVYPJ-DNFZQOLXSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-4-5-7-11(2)10-19-14(18)15-9-6-8-12(15)13(16)17/h3-5,7,12H,1,6,8-10H2,2H3,(H,16,17)/b5-4-,11-7+.
What are the key properties of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid?
1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143838692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).