dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan

C67H111BrLi2O6 — CID 158183599

IUPACdilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCC/C=C/CCCCCCCCBr.CCCCCCC/C=C/CCCCCCCCc1ccco1.[Li+].[Li+].[c-]1ccco1.[c-]1ccco1.c1ccoc1
InChIInChI=1S/C21H36O.C17H33Br.C17H32O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;3*1-2-4-5-3-1;;/h8-9,17,19-20H,2-7,10-16,18H2,1H3;8-9H,2-7,10-17H2,1H3;8-9H,2-7,10-16H2,1H3,(H,18,19);1-4H;2*1-3H;;/q;;;;2*-1;2*+1/b3*9-8+;;;;;
InChIKeyVJMUCUCMZFFRKA-URPFOWGCSA-N
MW1106.40 g/mol
LogP17.66
Rot. Bonds43

About dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan

dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan (PubChem CID 158183599) has the molecular formula C67H111BrLi2O6 and a molecular weight of 1106.40 g/mol. Its IUPAC name is dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan.

Molecular Properties

Compound Namedilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan
PubChem CID158183599
Molecular FormulaC67H111BrLi2O6
Molecular Weight1106.40 g/mol
Exact Mass1104.79
IUPAC Namedilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCC/C=C/CCCCCCCCBr.CCCCCCC/C=C/CCCCCCCCc1ccco1.[Li+].[Li+].[c-]1ccco1.[c-]1ccco1.c1ccoc1
InChIInChI=1S/C21H36O.C17H33Br.C17H32O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;3*1-2-4-5-3-1;;/h8-9,17,19-20H,2-7,10-16,18H2,1H3;8-9H,2-7,10-17H2,1H3;8-9H,2-7,10-16H2,1H3,(H,18,19);1-4H;2*1-3H;;/q;;;;2*-1;2*+1/b3*9-8+;;;;;
InChIKeyVJMUCUCMZFFRKA-URPFOWGCSA-N
XLogP17.66
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.40
LogP ≤ 517.66
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;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan with MolForge

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Related Compounds

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
furan;(Z)-octadec-9-enoic acid
CID 175042790
2-[(6Z,9Z)-heptadeca-6,9-dienyl]furan
CID 67684448
furan;octadecanoic acid
CID 160757356
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-hexadec-8-enoic acid
CID 6430788
triacont-6-enoic acid
CID 169276816
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan?
The IUPAC name of 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) is dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan.
What is the SMILES notation for dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan?
The canonical SMILES for dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan is CCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCC/C=C/CCCCCCCCBr.CCCCCCC/C=C/CCCCCCCCc1ccco1.[Li+].[Li+].[c-]1ccco1.[c-]1ccco1.c1ccoc1.
What is the InChIKey of dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan?
The InChIKey is VJMUCUCMZFFRKA-URPFOWGCSA-N. The full InChI is InChI=1S/C21H36O.C17H33Br.C17H32O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;3*1-2-4-5-3-1;;/h8-9,17,19-20H,2-7,10-16,18H2,1H3;8-9H,2-7,10-17H2,1H3;8-9H,2-7,10-16H2,1H3,(H,18,19);1-4H;2*1-3H;;/q;;;;2*-1;2*+1/b3*9-8+;;;;;.
What are the key properties of dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan?
dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan has a molecular weight of 1106.40 g/mol, XLogP of 17.66, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(E)-17-bromoheptadec-8-ene;furan;bis(2H-furan-2-ide);(E)-heptadec-9-enoic acid;2-[(E)-heptadec-9-enyl]furan is sourced from PubChem (CID 158183599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).