2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid

C27H48N2O7S — CID 11786090

IUPAC2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)OCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C27H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)36-27(31)35-24-22-28-18-20-29(21-19-28)23-25-37(32,33)34/h6-7,9-10H,2-5,8,11-25H2,1H3,(H,32,33,34)/b7-6-,10-9-
InChIKeyLBFBIJUNGSRWLP-HZJYTTRNSA-N
MW544.76 g/mol
LogP4.99
Rot. Bonds20

About 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid

2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid (PubChem CID 11786090) has the molecular formula C27H48N2O7S and a molecular weight of 544.76 g/mol. Its IUPAC name is 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid
PubChem CID11786090
Molecular FormulaC27H48N2O7S
Molecular Weight544.76 g/mol
Exact Mass544.32
IUPAC Name2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)OCCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C27H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)36-27(31)35-24-22-28-18-20-29(21-19-28)23-25-37(32,33)34/h6-7,9-10H,2-5,8,11-25H2,1H3,(H,32,33,34)/b7-6-,10-9-
InChIKeyLBFBIJUNGSRWLP-HZJYTTRNSA-N
XLogP4.99
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.76
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid with MolForge

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Related Compounds

2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
CID 12051648
tridecoxycarbonyl docos-13-enoate
CID 173337853
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
ethoxycarbonyl octadec-9-enoate
CID 173332597
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
3-methylbutoxycarbonyl octadec-9-enoate
CID 173337852
propyl icosa-8,11,14-trienoate
CID 54202296
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid (CID 11786090) is 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)OCCN1CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid?
The InChIKey is LBFBIJUNGSRWLP-HZJYTTRNSA-N. The full InChI is InChI=1S/C27H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)36-27(31)35-24-22-28-18-20-29(21-19-28)23-25-37(32,33)34/h6-7,9-10H,2-5,8,11-25H2,1H3,(H,32,33,34)/b7-6-,10-9-.
What are the key properties of 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid?
2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid has a molecular weight of 544.76 g/mol, XLogP of 4.99, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxycarbonyloxyethyl]piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 11786090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).