[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate

C32H48N2O6 — CID 167471725

IUPAC[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCOC(=O)n1cc(C(O)(O)CN(C)C)c2ccccc21
InChIInChI=1S/C32H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(35)39-26-40-31(36)34-24-28(32(37,38)25-33(2)3)27-21-19-20-22-29(27)34/h8-9,11-12,19-22,24,37-38H,4-7,10,13-18,23,25-26H2,1-3H3/b9-8-,12-11-
InChIKeyHUVWTCHFPOKVCF-MURFETPASA-N
MW556.74 g/mol
LogP6.64
Rot. Bonds19

About [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate

[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate (PubChem CID 167471725) has the molecular formula C32H48N2O6 and a molecular weight of 556.74 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate
PubChem CID167471725
Molecular FormulaC32H48N2O6
Molecular Weight556.74 g/mol
Exact Mass556.35
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCOC(=O)n1cc(C(O)(O)CN(C)C)c2ccccc21
InChIInChI=1S/C32H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(35)39-26-40-31(36)34-24-28(32(37,38)25-33(2)3)27-21-19-20-22-29(27)34/h8-9,11-12,19-22,24,37-38H,4-7,10,13-18,23,25-26H2,1-3H3/b9-8-,12-11-
InChIKeyHUVWTCHFPOKVCF-MURFETPASA-N
XLogP6.64
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate with MolForge

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Related Compounds

hexadecanoyl 3-formylindole-1-carboperoxoate
CID 175399392
[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 137355845
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate
CID 90916326
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
[(8Z,11Z)-heptadeca-8,11-dienyl] 3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carboxylate
CID 166138525

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate (CID 167471725) is [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCOC(=O)n1cc(C(O)(O)CN(C)C)c2ccccc21.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate?
The InChIKey is HUVWTCHFPOKVCF-MURFETPASA-N. The full InChI is InChI=1S/C32H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(35)39-26-40-31(36)34-24-28(32(37,38)25-33(2)3)27-21-19-20-22-29(27)34/h8-9,11-12,19-22,24,37-38H,4-7,10,13-18,23,25-26H2,1-3H3/b9-8-,12-11-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate?
[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate has a molecular weight of 556.74 g/mol, XLogP of 6.64, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate is sourced from PubChem (CID 167471725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).