lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid

C23H33LiO3 — CID 173001570

IUPAClithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid
SMILESCCCCCCCCCCC=CC=CC1OC1c1ccccc1C(=O)O.[H-].[Li+]
InChIInChI=1S/C23H32O3.Li.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21-22(26-21)19-16-14-15-17-20(19)23(24)25;;/h11-18,21-22H,2-10H2,1H3,(H,24,25);;/q;+1;-1
InChIKeyAJZSJUOGTNKLBF-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.58
Rot. Bonds13

About lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid

lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid (PubChem CID 173001570) has the molecular formula C23H33LiO3 and a molecular weight of 364.45 g/mol. Its IUPAC name is lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid.

Molecular Properties

Compound Namelithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid
PubChem CID173001570
Molecular FormulaC23H33LiO3
Molecular Weight364.45 g/mol
Exact Mass364.26
IUPAC Namelithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid
SMILESCCCCCCCCCCC=CC=CC1OC1c1ccccc1C(=O)O.[H-].[Li+]
InChIInChI=1S/C23H32O3.Li.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21-22(26-21)19-16-14-15-17-20(19)23(24)25;;/h11-18,21-22H,2-10H2,1H3,(H,24,25);;/q;+1;-1
InChIKeyAJZSJUOGTNKLBF-UHFFFAOYSA-N
XLogP3.58
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
2-[bis(octadec-1-enyl)carbamoyl]benzoic acid
CID 139819843
decane;phthalic acid
CID 158763790
2-hept-1-enylbenzoic acid
CID 70379014
(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane
CID 54182229
2-(heptylideneamino)benzoic acid
CID 24833810
2-(octadec-9-enylamino)benzoic acid
CID 54408716
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
docosane;2-hydroxybenzoic acid
CID 161423500
2-(2-oxotetradecanoyl)benzoic acid
CID 139595618

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid?
The IUPAC name of lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid (CID 173001570) is lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid.
What is the SMILES notation for lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid?
The canonical SMILES for lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid is CCCCCCCCCCC=CC=CC1OC1c1ccccc1C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid?
The InChIKey is AJZSJUOGTNKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3.Li.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21-22(26-21)19-16-14-15-17-20(19)23(24)25;;/h11-18,21-22H,2-10H2,1H3,(H,24,25);;/q;+1;-1.
What are the key properties of lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid?
lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid is sourced from PubChem (CID 173001570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).