dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid

C68H107BrLi2O6 — CID 158932987

IUPACdilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCBr.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCc1ccco1.[Li+].[Li+].[c-]1ccco1.[c-]1ccco1.c1ccoc1
InChIInChI=1S/C21H34O.C18H32O2.C17H31Br.C4H4O.2C4H3O.2Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;3*1-2-4-5-3-1;;/h6-7,9-10,17,19-20H,2-5,8,11-16,18H2,1H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3;1-4H;2*1-3H;;/q;;;;2*-1;2*+1/b3*7-6-,10-9-;;;;;
InChIKeyOKXPVYDAKHHULA-ODNZMBDKSA-N
MW1114.38 g/mol
LogP17.38
Rot. Bonds41

About dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid

dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 158932987) has the molecular formula C68H107BrLi2O6 and a molecular weight of 1114.38 g/mol. Its IUPAC name is dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Namedilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID158932987
Molecular FormulaC68H107BrLi2O6
Molecular Weight1114.38 g/mol
Exact Mass1112.76
IUPAC Namedilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCBr.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCc1ccco1.[Li+].[Li+].[c-]1ccco1.[c-]1ccco1.c1ccoc1
InChIInChI=1S/C21H34O.C18H32O2.C17H31Br.C4H4O.2C4H3O.2Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;3*1-2-4-5-3-1;;/h6-7,9-10,17,19-20H,2-5,8,11-16,18H2,1H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3;1-4H;2*1-3H;;/q;;;;2*-1;2*+1/b3*7-6-,10-9-;;;;;
InChIKeyOKXPVYDAKHHULA-ODNZMBDKSA-N
XLogP17.38
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.38
LogP ≤ 517.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid with MolForge

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Related Compounds

dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan
CID 158183599
2-[(6Z,9Z)-heptadeca-6,9-dienyl]furan
CID 67684448
furan;(Z)-octadec-9-enoic acid
CID 175042790
octacosa-10,13,16-trienoic acid
CID 169277248
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492

Frequently Asked Questions

What is the IUPAC name of dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 158932987) is dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCBr.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCc1ccco1.[Li+].[Li+].[c-]1ccco1.[c-]1ccco1.c1ccoc1.
What is the InChIKey of dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is OKXPVYDAKHHULA-ODNZMBDKSA-N. The full InChI is InChI=1S/C21H34O.C18H32O2.C17H31Br.C4H4O.2C4H3O.2Li/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;3*1-2-4-5-3-1;;/h6-7,9-10,17,19-20H,2-5,8,11-16,18H2,1H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3;1-4H;2*1-3H;;/q;;;;2*-1;2*+1/b3*7-6-,10-9-;;;;;.
What are the key properties of dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid?
dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 1114.38 g/mol, XLogP of 17.38, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(6Z,9Z)-17-bromoheptadeca-6,9-diene;furan;bis(2H-furan-2-ide);2-[(8Z,11Z)-heptadeca-8,11-dienyl]furan;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 158932987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).