(5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid

C20H31N5O3 — CID 123845810

IUPAC(5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid
SMILESCC=C(CC=C/C=C/CC(c1nn[nH]n1)C(CC)C(=O)O)CN1CCOCC1
InChIInChI=1S/C20H31N5O3/c1-3-16(15-25-11-13-28-14-12-25)9-7-5-6-8-10-18(17(4-2)20(26)27)19-21-23-24-22-19/h3,5-8,17-18H,4,9-15H2,1-2H3,(H,26,27)(H,21,22,23,24)/b7-5?,8-6+,16-3?
InChIKeyGSBOQRUWPNRHJM-XOLAJDROSA-N
MW389.50 g/mol
LogP2.57
Rot. Bonds11

About (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid

(5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid (PubChem CID 123845810) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid.

Molecular Properties

Compound Name(5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid
PubChem CID123845810
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name(5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid
SMILESCC=C(CC=C/C=C/CC(c1nn[nH]n1)C(CC)C(=O)O)CN1CCOCC1
InChIInChI=1S/C20H31N5O3/c1-3-16(15-25-11-13-28-14-12-25)9-7-5-6-8-10-18(17(4-2)20(26)27)19-21-23-24-22-19/h3,5-8,17-18H,4,9-15H2,1-2H3,(H,26,27)(H,21,22,23,24)/b7-5?,8-6+,16-3?
InChIKeyGSBOQRUWPNRHJM-XOLAJDROSA-N
XLogP2.57
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506245
(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506307
4-[2-(pyrrolidin-1-ylmethyl)but-2-enyl]morpholine
CID 70026725
2-[1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123691063
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-bromo-2-(2H-tetrazol-5-yl)acetic acid
CID 19377646
4-ethylmorpholine;formic acid
CID 158286088
4-[2-(imidazolidin-1-ylmethyl)but-2-enyl]morpholine
CID 70025514
(E)-1-morpholin-4-ylpent-3-en-2-one
CID 146386174
2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide
CID 67173730
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066

Frequently Asked Questions

What is the IUPAC name of (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid?
The IUPAC name of (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid (CID 123845810) is (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid.
What is the SMILES notation for (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid?
The canonical SMILES for (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid is CC=C(CC=C/C=C/CC(c1nn[nH]n1)C(CC)C(=O)O)CN1CCOCC1.
What is the InChIKey of (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid?
The InChIKey is GSBOQRUWPNRHJM-XOLAJDROSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-3-16(15-25-11-13-28-14-12-25)9-7-5-6-8-10-18(17(4-2)20(26)27)19-21-23-24-22-19/h3,5-8,17-18H,4,9-15H2,1-2H3,(H,26,27)(H,21,22,23,24)/b7-5?,8-6+,16-3?.
What are the key properties of (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid?
(5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid has a molecular weight of 389.50 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid is sourced from PubChem (CID 123845810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).